N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C16H21Cl2N5OS — CID 119776568

IUPACN-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCCSc1ccc(Cl)cc1NC(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C16H20ClN5OS.ClH/c1-2-24-15-4-3-11(17)9-13(15)19-16(23)14-10-22(21-20-14)12-5-7-18-8-6-12;/h3-4,9-10,12,18H,2,5-8H2,1H3,(H,19,23);1H
InChIKeyAJWIVQFTHFGZFO-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.64
Rot. Bonds5

About N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119776568) has the molecular formula C16H21Cl2N5OS and a molecular weight of 402.35 g/mol. Its IUPAC name is N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119776568
Molecular FormulaC16H21Cl2N5OS
Molecular Weight402.35 g/mol
Exact Mass401.08
IUPAC NameN-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCCSc1ccc(Cl)cc1NC(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C16H20ClN5OS.ClH/c1-2-24-15-4-3-11(17)9-13(15)19-16(23)14-10-22(21-20-14)12-5-7-18-8-6-12;/h3-4,9-10,12,18H,2,5-8H2,1H3,(H,19,23);1H
InChIKeyAJWIVQFTHFGZFO-UHFFFAOYSA-N
XLogP3.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-piperidin-1-ylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119829337
N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119699892
N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
N-[4-(3-chlorophenyl)-2-methylphenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119769723
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-[2-(ethylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119714079
N-(2-chlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282984
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119758934
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119801422
1-piperidin-4-yl-N-(2-propylphenyl)triazole-4-carboxamide
CID 75419659
N-(4-bromo-2-fluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673430

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119776568) is N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is CCSc1ccc(Cl)cc1NC(=O)c1cn(C2CCNCC2)nn1.Cl.
What is the InChIKey of N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is AJWIVQFTHFGZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS.ClH/c1-2-24-15-4-3-11(17)9-13(15)19-16(23)14-10-22(21-20-14)12-5-7-18-8-6-12;/h3-4,9-10,12,18H,2,5-8H2,1H3,(H,19,23);1H.
What are the key properties of N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 402.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119776568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).