N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C25H21FN6OS — CID 42122986

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21FN6OS/c1-30(15-19-14-27-31(17-19)16-18-6-3-2-4-7-18)25(33)23-28-24(22-8-5-13-34-22)32(29-23)21-11-9-20(26)10-12-21/h2-14,17H,15-16H2,1H3
InChIKeyRSMVZCFPCXQIHE-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.65
Rot. Bonds7

About N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 42122986) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID42122986
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21FN6OS/c1-30(15-19-14-27-31(17-19)16-18-6-3-2-4-7-18)25(33)23-28-24(22-8-5-13-34-22)32(29-23)21-11-9-20(26)10-12-21/h2-14,17H,15-16H2,1H3
InChIKeyRSMVZCFPCXQIHE-UHFFFAOYSA-N
XLogP4.65
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122122
1-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86917157
N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 22830523
1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55897083
N-ethyl-1-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30949855
1-(4-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60571326
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 47067911
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
N-benzyl-N-(2-methoxyethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 35145720

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 42122986) is N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is RSMVZCFPCXQIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS/c1-30(15-19-14-27-31(17-19)16-18-6-3-2-4-7-18)25(33)23-28-24(22-8-5-13-34-22)32(29-23)21-11-9-20(26)10-12-21/h2-14,17H,15-16H2,1H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42122986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).