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

C10H8F2N4O — CID 19904225

IUPAC5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(Cc2c(F)cccc2F)n1
InChIInChI=1S/C10H8F2N4O/c11-6-2-1-3-7(12)5(6)4-8-14-10(9(13)17)16-15-8/h1-3H,4H2,(H2,13,17)(H,14,15,16)
InChIKeyZXUGCCMUNDYLED-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.77
Rot. Bonds3

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

5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 19904225) has the molecular formula C10H8F2N4O and a molecular weight of 238.20 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID19904225
Molecular FormulaC10H8F2N4O
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(Cc2c(F)cccc2F)n1
InChIInChI=1S/C10H8F2N4O/c11-6-2-1-3-7(12)5(6)4-8-14-10(9(13)17)16-15-8/h1-3H,4H2,(H2,13,17)(H,14,15,16)
InChIKeyZXUGCCMUNDYLED-UHFFFAOYSA-N
XLogP0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 19904225) is 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is NC(=O)c1n[nH]c(Cc2c(F)cccc2F)n1.
What is the InChIKey of 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ZXUGCCMUNDYLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O/c11-6-2-1-3-7(12)5(6)4-8-14-10(9(13)17)16-15-8/h1-3H,4H2,(H2,13,17)(H,14,15,16).
What are the key properties of 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 238.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 19904225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).