1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C19H17FN6OS — CID 30187349

IUPAC1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN6OS/c1-12(2)25-16(9-10-21-25)22-19(27)17-23-18(15-4-3-11-28-15)26(24-17)14-7-5-13(20)6-8-14/h3-12H,1-2H3,(H,22,27)
InChIKeyMVKJCORLLZXPLH-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 30187349) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID30187349
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN6OS/c1-12(2)25-16(9-10-21-25)22-19(27)17-23-18(15-4-3-11-28-15)26(24-17)14-7-5-13(20)6-8-14/h3-12H,1-2H3,(H,22,27)
InChIKeyMVKJCORLLZXPLH-UHFFFAOYSA-N
XLogP4.16
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46467801
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55673974
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067
1-(4-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60571326
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55506834
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55516098

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 30187349) is 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC(C)n1nccc1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is MVKJCORLLZXPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-12(2)25-16(9-10-21-25)22-19(27)17-23-18(15-4-3-11-28-15)26(24-17)14-7-5-13(20)6-8-14/h3-12H,1-2H3,(H,22,27).
What are the key properties of 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 30187349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).