N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide

C16H20ClN5O3S — CID 17022867

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H20ClN5O3S/c1-26(24,25)22-8-6-13(7-9-22)15(23)19-16-18-11-21(20-16)10-12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3,(H,19,20,23)
InChIKeyPGUZUGQXYXDZIR-UHFFFAOYSA-N
MW397.89 g/mol
LogP1.59
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 17022867) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID17022867
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H20ClN5O3S/c1-26(24,25)22-8-6-13(7-9-22)15(23)19-16-18-11-21(20-16)10-12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3,(H,19,20,23)
InChIKeyPGUZUGQXYXDZIR-UHFFFAOYSA-N
XLogP1.59
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17022797
N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 55857681
methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55857553
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19285254
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19394773
(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 96526745
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19284740
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19411665
N-(2,6-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 45374342
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121030426
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19285252
N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 17022867) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is PGUZUGQXYXDZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-26(24,25)22-8-6-13(7-9-22)15(23)19-16-18-11-21(20-16)10-12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3,(H,19,20,23).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17022867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).