1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C19H20FN5O2S — CID 55599770

IUPAC1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)NC(=O)CCNC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C19H20FN5O2S/c1-12(2)22-16(26)8-9-21-19(27)17-23-18(15-7-4-10-28-15)25(24-17)14-6-3-5-13(20)11-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyNXHIJPCOXBPHRA-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.78
Rot. Bonds7

About 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55599770) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55599770
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)NC(=O)CCNC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C19H20FN5O2S/c1-12(2)22-16(26)8-9-21-19(27)17-23-18(15-7-4-10-28-15)25(24-17)14-6-3-5-13(20)11-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyNXHIJPCOXBPHRA-UHFFFAOYSA-N
XLogP2.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxopropyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55948552
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119557320
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46463318
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
N-[2-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119602980
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55512797
1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56569009

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55599770) is 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC(C)NC(=O)CCNC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is NXHIJPCOXBPHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-12(2)22-16(26)8-9-21-19(27)17-23-18(15-7-4-10-28-15)25(24-17)14-6-3-5-13(20)11-14/h3-7,10-12H,8-9H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55599770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).