N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C19H28ClN5OS — CID 119801422

IUPACN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C19H27N5OS.ClH/c1-13(2)26-12-15-5-4-6-17(14(15)3)21-19(25)18-11-24(23-22-18)16-7-9-20-10-8-16;/h4-6,11,13,16,20H,7-10,12H2,1-3H3,(H,21,25);1H
InChIKeySLRVFZFNAROEDI-UHFFFAOYSA-N
MW409.99 g/mol
LogP3.83
Rot. Bonds6

About N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119801422) has the molecular formula C19H28ClN5OS and a molecular weight of 409.99 g/mol. Its IUPAC name is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119801422
Molecular FormulaC19H28ClN5OS
Molecular Weight409.99 g/mol
Exact Mass409.17
IUPAC NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C19H27N5OS.ClH/c1-13(2)26-12-15-5-4-6-17(14(15)3)21-19(25)18-11-24(23-22-18)16-7-9-20-10-8-16;/h4-6,11,13,16,20H,7-10,12H2,1-3H3,(H,21,25);1H
InChIKeySLRVFZFNAROEDI-UHFFFAOYSA-N
XLogP3.83
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.99
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
1-piperidin-4-yl-N-(2-propylphenyl)triazole-4-carboxamide
CID 75419659
1-piperidin-4-yl-N-[2-(3,3,3-trifluoropropyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119819422
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 119333778
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-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119776568
N-(2,3-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119707837
N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119872398
N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
N-(6-methyl-2-pyridinyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283426
N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119758934

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119801422) is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1c(CSC(C)C)cccc1NC(=O)c1cn(C2CCNCC2)nn1.Cl.
What is the InChIKey of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is SLRVFZFNAROEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.ClH/c1-13(2)26-12-15-5-4-6-17(14(15)3)21-19(25)18-11-24(23-22-18)16-7-9-20-10-8-16;/h4-6,11,13,16,20H,7-10,12H2,1-3H3,(H,21,25);1H.
What are the key properties of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 409.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119801422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).