2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C17H21ClN4OS — CID 7451312

IUPAC2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc([C@@H]2CCCN(C(=O)Cc3cccc(Cl)c3)C2)n1C
InChIInChI=1S/C17H21ClN4OS/c1-21-16(19-20-17(21)24-2)13-6-4-8-22(11-13)15(23)10-12-5-3-7-14(18)9-12/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyZMVBVZHGGZBBPC-CYBMUJFWSA-N
MW364.90 g/mol
LogP3.14
Rot. Bonds4

About 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 7451312) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID7451312
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc([C@@H]2CCCN(C(=O)Cc3cccc(Cl)c3)C2)n1C
InChIInChI=1S/C17H21ClN4OS/c1-21-16(19-20-17(21)24-2)13-6-4-8-22(11-13)15(23)10-12-5-3-7-14(18)9-12/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyZMVBVZHGGZBBPC-CYBMUJFWSA-N
XLogP3.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 7451312) is 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is CSc1nnc([C@@H]2CCCN(C(=O)Cc3cccc(Cl)c3)C2)n1C.
What is the InChIKey of 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is ZMVBVZHGGZBBPC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-21-16(19-20-17(21)24-2)13-6-4-8-22(11-13)15(23)10-12-5-3-7-14(18)9-12/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 364.90 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 7451312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).