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

C10H8F2N4O — CID 145225019

IUPAC1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C10H8F2N4O/c11-7-1-6(2-8(12)3-7)4-16-5-14-10(15-16)9(13)17/h1-3,5H,4H2,(H2,13,17)
InChIKeyJLMHHONTXGDFNX-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.70
Rot. Bonds3

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

1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 145225019) has the molecular formula C10H8F2N4O and a molecular weight of 238.20 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID145225019
Molecular FormulaC10H8F2N4O
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C10H8F2N4O/c11-7-1-6(2-8(12)3-7)4-16-5-14-10(15-16)9(13)17/h1-3,5H,4H2,(H2,13,17)
InChIKeyJLMHHONTXGDFNX-UHFFFAOYSA-N
XLogP0.70
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 145225019) is 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn(Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JLMHHONTXGDFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O/c11-7-1-6(2-8(12)3-7)4-16-5-14-10(15-16)9(13)17/h1-3,5H,4H2,(H2,13,17).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 238.20 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 145225019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).