5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide

C11H10F2N4O — CID 19904235

IUPAC5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1c(Cc2c(F)cccc2F)nnc1C(N)=O
InChIInChI=1S/C11H10F2N4O/c1-17-9(15-16-11(17)10(14)18)5-6-7(12)3-2-4-8(6)13/h2-4H,5H2,1H3,(H2,14,18)
InChIKeyYGUMCLPWLYFYGB-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.78
Rot. Bonds3

About 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide

5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 19904235) has the molecular formula C11H10F2N4O and a molecular weight of 252.22 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
PubChem CID19904235
Molecular FormulaC11H10F2N4O
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1c(Cc2c(F)cccc2F)nnc1C(N)=O
InChIInChI=1S/C11H10F2N4O/c1-17-9(15-16-11(17)10(14)18)5-6-7(12)3-2-4-8(6)13/h2-4H,5H2,1H3,(H2,14,18)
InChIKeyYGUMCLPWLYFYGB-UHFFFAOYSA-N
XLogP0.78
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide (CID 19904235) is 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide is Cn1c(Cc2c(F)cccc2F)nnc1C(N)=O.
What is the InChIKey of 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is YGUMCLPWLYFYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O/c1-17-9(15-16-11(17)10(14)18)5-6-7(12)3-2-4-8(6)13/h2-4H,5H2,1H3,(H2,14,18).
What are the key properties of 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 252.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 19904235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).