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

C10H9N3O — CID 54595859

IUPAC3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1-n1cncn1
InChIInChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-7-11-6-12-13/h2-7H,1H3
InChIKeyOOZQBLQAOVWUGK-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.39
Rot. Bonds2

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

3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 54595859) 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-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde
PubChem CID54595859
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCc1cc(C=O)ccc1-n1cncn1
InChIInChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-7-11-6-12-13/h2-7H,1H3
InChIKeyOOZQBLQAOVWUGK-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde (CID 54595859) is 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde is Cc1cc(C=O)ccc1-n1cncn1.
What is the InChIKey of 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is OOZQBLQAOVWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-8-4-9(5-14)2-3-10(8)13-7-11-6-12-13/h2-7H,1H3.
What are the key properties of 3-methyl-4-(1,2,4-triazol-1-yl)benzaldehyde?
3-methyl-4-(1,2,4-triazol-1-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-1-yl)benzaldehyde is sourced from PubChem (CID 54595859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).