(3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one

C14H15ClN4OS — CID 124571344

IUPAC(3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one
SMILESCn1cnnc1S[C@@H]1CCCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C14H15ClN4OS/c1-18-9-16-17-14(18)21-12-7-4-8-19(13(12)20)11-6-3-2-5-10(11)15/h2-3,5-6,9,12H,4,7-8H2,1H3/t12-/m1/s1
InChIKeyCZPNAXXKBJQFNQ-GFCCVEGCSA-N
MW322.82 g/mol
LogP2.76
Rot. Bonds3

About (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one

(3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one (PubChem CID 124571344) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one
PubChem CID124571344
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name(3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one
SMILESCn1cnnc1S[C@@H]1CCCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C14H15ClN4OS/c1-18-9-16-17-14(18)21-12-7-4-8-19(13(12)20)11-6-3-2-5-10(11)15/h2-3,5-6,9,12H,4,7-8H2,1H3/t12-/m1/s1
InChIKeyCZPNAXXKBJQFNQ-GFCCVEGCSA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one?
The IUPAC name of (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one (CID 124571344) is (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one?
The canonical SMILES for (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one is Cn1cnnc1S[C@@H]1CCCN(c2ccccc2Cl)C1=O.
What is the InChIKey of (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one?
The InChIKey is CZPNAXXKBJQFNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-18-9-16-17-14(18)21-12-7-4-8-19(13(12)20)11-6-3-2-5-10(11)15/h2-3,5-6,9,12H,4,7-8H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one?
(3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one has a molecular weight of 322.82 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]piperidin-2-one is sourced from PubChem (CID 124571344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).