1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide

C15H14F2N6O — CID 56903745

IUPAC1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1ccn[nH]1)C(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C15H14F2N6O/c1-22(7-10-5-6-18-19-10)15(24)14-9-23(21-20-14)8-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyKDCYBQPINFISKG-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.60
Rot. Bonds5

About 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide (PubChem CID 56903745) has the molecular formula C15H14F2N6O and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide
PubChem CID56903745
Molecular FormulaC15H14F2N6O
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1ccn[nH]1)C(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C15H14F2N6O/c1-22(7-10-5-6-18-19-10)15(24)14-9-23(21-20-14)8-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyKDCYBQPINFISKG-UHFFFAOYSA-N
XLogP1.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide (CID 56903745) is 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide is CN(Cc1ccn[nH]1)C(=O)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide?
The InChIKey is KDCYBQPINFISKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N6O/c1-22(7-10-5-6-18-19-10)15(24)14-9-23(21-20-14)8-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide has a molecular weight of 332.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 56903745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).