2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one

C12H12N6O — CID 18713658

IUPAC2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(Cn3nccn3)cc2)c1=O
InChIInChI=1S/C12H12N6O/c1-16-12(19)17(9-15-16)11-4-2-10(3-5-11)8-18-13-6-7-14-18/h2-7,9H,8H2,1H3
InChIKeyWJCVGOVWCGTOFZ-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.21
Rot. Bonds3

About 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one

2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 18713658) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID18713658
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(Cn3nccn3)cc2)c1=O
InChIInChI=1S/C12H12N6O/c1-16-12(19)17(9-15-16)11-4-2-10(3-5-11)8-18-13-6-7-14-18/h2-7,9H,8H2,1H3
InChIKeyWJCVGOVWCGTOFZ-UHFFFAOYSA-N
XLogP0.21
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one (CID 18713658) is 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one is Cn1ncn(-c2ccc(Cn3nccn3)cc2)c1=O.
What is the InChIKey of 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is WJCVGOVWCGTOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-16-12(19)17(9-15-16)11-4-2-10(3-5-11)8-18-13-6-7-14-18/h2-7,9H,8H2,1H3.
What are the key properties of 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one?
2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 256.27 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 18713658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).