3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde

C10H9N3O — CID 163359544

IUPAC3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
SMILESCn1cnc(-c2cccc(C=O)c2)n1
InChIInChI=1S/C10H9N3O/c1-13-7-11-10(12-13)9-4-2-3-8(5-9)6-14/h2-7H,1H3
InChIKeyDCZUMQHSVDMSEY-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.29
Rot. Bonds2

About 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde

3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde (PubChem CID 163359544) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
PubChem CID163359544
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
SMILESCn1cnc(-c2cccc(C=O)c2)n1
InChIInChI=1S/C10H9N3O/c1-13-7-11-10(12-13)9-4-2-3-8(5-9)6-14/h2-7H,1H3
InChIKeyDCZUMQHSVDMSEY-UHFFFAOYSA-N
XLogP1.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(3-phenylphenyl)-1,2,4-triazole
CID 59348213
3-pyrimidin-2-ylbenzaldehyde
CID 22630818
3-(1-methylpyrazol-3-yl)benzaldehyde
CID 10511755
3-(1-methylbenzimidazol-5-yl)benzaldehyde
CID 59474450
3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde
CID 172651268
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde
CID 7060547
2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
CID 177224098
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[3-[[(2R,3R)-2,3-dimethylcyclopropyl]methoxy]phenyl]-1-methyl-1,2,4-triazole
CID 167983659
3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzaldehyde
CID 166557395
3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde
CID 106463235
[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 86819167

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
The IUPAC name of 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde (CID 163359544) is 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde.
What is the SMILES notation for 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
The canonical SMILES for 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde is Cn1cnc(-c2cccc(C=O)c2)n1.
What is the InChIKey of 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
The InChIKey is DCZUMQHSVDMSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-13-7-11-10(12-13)9-4-2-3-8(5-9)6-14/h2-7H,1H3.
What are the key properties of 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde has a molecular weight of 187.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde is sourced from PubChem (CID 163359544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).