1-methyl-1H-1,2,3-triazole-4-carbaldehyde
C₄H₅N₃O·111.100 g/mol·CID 14313438
IUPAC: 1-methyltriazole-4-carbaldehyde
Also known as: 16681-69-9, 1-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXALDEHYDE, DTXSID601264437, RefChem:433786, DTXCID301695104 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
111.100g/mol
Exact Mass
111.043262Da
Monoisotopic Mass
111.043262Da
XLogP
-0.5
Polar Surface Area
47.8Ų
Complexity
95
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
1
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 111.1 g/mol
MW ≤ 500
✓ -0.5
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₄H₅N₃O
6-amino-1H-pyrimidin-2-one
CID 597 · 111.1 g/mol
4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one
CID 68791 · 111.1 g/mol
1H-imidazole-5-carboxamide
CID 152917 · 111.1 g/mol
2-amino-1H-pyrimidin-6-one
CID 66950 · 111.1 g/mol
4-amino-1H-pyrimidin-6-one
CID 135431272 · 111.1 g/mol
2-cyanoaziridine-1-carboxamide
CID 41854 · 111.1 g/mol
3-methoxy-1,2,4-triazine
CID 286862 · 111.1 g/mol
2-aminopyrimidin-5-ol
CID 17750388 · 111.1 g/mol