3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide

C13H9F3N6O — CID 36580295

IUPAC3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)11-18-12(22-21-11)17-10(23)9-6-8(19-20-9)7-4-2-1-3-5-7/h1-6H,(H,19,20)(H2,17,18,21,22,23)
InChIKeyITDRHTGPOBJMNV-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.47
Rot. Bonds3

About 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide

3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 36580295) has the molecular formula C13H9F3N6O and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID36580295
Molecular FormulaC13H9F3N6O
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)11-18-12(22-21-11)17-10(23)9-6-8(19-20-9)7-4-2-1-3-5-7/h1-6H,(H,19,20)(H2,17,18,21,22,23)
InChIKeyITDRHTGPOBJMNV-UHFFFAOYSA-N
XLogP2.47
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 71701499
3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide
CID 36580090
N-(4-acetamidophenyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 26273244
bis(3-phenyl-1H-pyrazol-5-yl)methanone
CID 174669259
2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide
CID 36579905
3-(4-methylphenyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513170
5-bromo-2-fluoro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 36580797
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
N-(3-hydroxy-2-pyridinyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 18109569
N-(1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 27649691
N-(5-methyl-2-pyridinyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 17409371
3-amino-3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 119948763

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide (CID 36580295) is 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is ITDRHTGPOBJMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6O/c14-13(15,16)11-18-12(22-21-11)17-10(23)9-6-8(19-20-9)7-4-2-1-3-5-7/h1-6H,(H,19,20)(H2,17,18,21,22,23).
What are the key properties of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 322.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 36580295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).