1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride

C20H23ClFN5OS — CID 119557320

IUPAC1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCCNC1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C20H22FN5OS.ClH/c21-15-5-1-6-16(12-15)26-19(17-7-3-11-28-17)24-18(25-26)20(27)23-10-8-14-4-2-9-22-13-14;/h1,3,5-7,11-12,14,22H,2,4,8-10,13H2,(H,23,27);1H
InChIKeyKBBKAXWUABCHDO-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.68
Rot. Bonds6

About 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride

1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119557320) has the molecular formula C20H23ClFN5OS and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119557320
Molecular FormulaC20H23ClFN5OS
Molecular Weight435.96 g/mol
Exact Mass435.13
IUPAC Name1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCCNC1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C20H22FN5OS.ClH/c21-15-5-1-6-16(12-15)26-19(17-7-3-11-28-17)24-18(25-26)20(27)23-10-8-14-4-2-9-22-13-14;/h1,3,5-7,11-12,14,22H,2,4,8-10,13H2,(H,23,27);1H
InChIKeyKBBKAXWUABCHDO-UHFFFAOYSA-N
XLogP3.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396950
N-[2-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119602980
1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56569009
N-[3-(butan-2-ylamino)-3-oxopropyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55948552
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46510714
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55950264
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356924
5-fluoro-2-methyl-N-(2-piperidin-3-ylethyl)benzamide
CID 55144401

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119557320) is 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is Cl.O=C(NCCC1CCCNC1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is KBBKAXWUABCHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS.ClH/c21-15-5-1-6-16(12-15)26-19(17-7-3-11-28-17)24-18(25-26)20(27)23-10-8-14-4-2-9-22-13-14;/h1,3,5-7,11-12,14,22H,2,4,8-10,13H2,(H,23,27);1H.
What are the key properties of 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 435.96 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119557320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).