3-benzyl-4-methyl-1H-1,2,4-triazol-5-one

C10H11N3O — CID 44577722

IUPAC3-benzyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C10H11N3O/c1-13-9(11-12-10(13)14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)
InChIKeyYXJSNUXLWJNSJF-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.70
Rot. Bonds2

About 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one

3-benzyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 44577722) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID44577722
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name3-benzyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C10H11N3O/c1-13-9(11-12-10(13)14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)
InChIKeyYXJSNUXLWJNSJF-UHFFFAOYSA-N
XLogP0.70
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one (CID 44577722) is 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Cc2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is YXJSNUXLWJNSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-13-9(11-12-10(13)14)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14).
What are the key properties of 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one?
3-benzyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 189.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 44577722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).