(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone

C10H9N3O — CID 172733001

IUPAC(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1cccc(C(=O)n2cncn2)c1
InChIInChI=1S/C10H9N3O/c1-8-3-2-4-9(5-8)10(14)13-7-11-6-12-13/h2-7H,1H3
InChIKeyIAWMQDAEQQJNEB-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.28
Rot. Bonds1

About (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone

(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 172733001) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone
PubChem CID172733001
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1cccc(C(=O)n2cncn2)c1
InChIInChI=1S/C10H9N3O/c1-8-3-2-4-9(5-8)10(14)13-7-11-6-12-13/h2-7H,1H3
InChIKeyIAWMQDAEQQJNEB-UHFFFAOYSA-N
XLogP1.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone (CID 172733001) is (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone is Cc1cccc(C(=O)n2cncn2)c1.
What is the InChIKey of (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is IAWMQDAEQQJNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-8-3-2-4-9(5-8)10(14)13-7-11-6-12-13/h2-7H,1H3.
What are the key properties of (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone?
(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 187.20 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 172733001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).