N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide

C17H22ClN5O — CID 119699892

IUPACN-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCC(NC(=O)c1cn(C2CCNCC2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5O/c1-2-15(12-3-5-13(18)6-4-12)20-17(24)16-11-23(22-21-16)14-7-9-19-10-8-14/h3-6,11,14-15,19H,2,7-10H2,1H3,(H,20,24)
InChIKeyFRSQRJWQRPNJDM-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.74
Rot. Bonds5

About N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119699892) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119699892
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC NameN-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCC(NC(=O)c1cn(C2CCNCC2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5O/c1-2-15(12-3-5-13(18)6-4-12)20-17(24)16-11-23(22-21-16)14-7-9-19-10-8-14/h3-6,11,14-15,19H,2,7-10H2,1H3,(H,20,24)
InChIKeyFRSQRJWQRPNJDM-UHFFFAOYSA-N
XLogP2.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119794039
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119755341
N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815921
N-[1-(3,4-dichlorophenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119685991
N-(5-chloro-2-ethylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119776568
N-(1-hydroxypropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282853
1-(azetidin-3-yl)-N-[(1R)-1-(4-chlorophenyl)ethyl]triazole-4-carboxamide
CID 81356647
N-heptan-2-yl-1-piperidin-4-yltriazole-4-carboxamide
CID 63283433
N-(2-amino-1-naphthalen-2-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 122081229
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 79250057
N-[3-methyl-1-(2-methylphenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119782809
N-(1,1-diphenylpropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119716614

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119699892) is N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide is CCC(NC(=O)c1cn(C2CCNCC2)nn1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is FRSQRJWQRPNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-2-15(12-3-5-13(18)6-4-12)20-17(24)16-11-23(22-21-16)14-7-9-19-10-8-14/h3-6,11,14-15,19H,2,7-10H2,1H3,(H,20,24).
What are the key properties of N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119699892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).