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

C10H9N3O — CID 84661002

IUPAC3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1-n1cnnc1
InChIInChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-6-11-12-7-13/h2-7H,1H3
InChIKeyJDYVBHXDYAVGIG-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.39
Rot. Bonds2

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

3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde (PubChem CID 84661002) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde
PubChem CID84661002
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1-n1cnnc1
InChIInChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-6-11-12-7-13/h2-7H,1H3
InChIKeyJDYVBHXDYAVGIG-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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

4-(4,5-dimethylimidazol-1-yl)-3-methylbenzaldehyde
CID 62352057
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 3144104
1-(4-formyl-2-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 64781543
3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
CID 66391536
CID 142080212
CID 142080212
N-(4-formyl-2-methylphenyl)formamide
CID 144615218
3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
CID 160749152
3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
CID 86724164
4-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbenzaldehyde
CID 103497669
4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde
CID 63597221
3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
CID 73014041
4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde
CID 2052326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde?
The IUPAC name of 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde (CID 84661002) is 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde.
What is the SMILES notation for 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde?
The canonical SMILES for 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde is Cc1cc(C=O)ccc1-n1cnnc1.
What is the InChIKey of 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde?
The InChIKey is JDYVBHXDYAVGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-6-11-12-7-13/h2-7H,1H3.
What are the key properties of 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde?
3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde has a molecular weight of 187.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,4-triazol-4-yl)benzaldehyde is sourced from PubChem (CID 84661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).