2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone

C15H17ClN4O2S — CID 97342694

IUPAC2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone
SMILESC[C@@H](O)c1cn(C2CN(C(=O)CSc3ccccc3Cl)C2)nn1
InChIInChI=1S/C15H17ClN4O2S/c1-10(21)13-8-20(18-17-13)11-6-19(7-11)15(22)9-23-14-5-3-2-4-12(14)16/h2-5,8,10-11,21H,6-7,9H2,1H3/t10-/m1/s1
InChIKeyPKHMHLAEHLWYLT-SNVBAGLBSA-N
MW352.85 g/mol
LogP2.16
Rot. Bonds5

About 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone

2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone (PubChem CID 97342694) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone
PubChem CID97342694
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone
SMILESC[C@@H](O)c1cn(C2CN(C(=O)CSc3ccccc3Cl)C2)nn1
InChIInChI=1S/C15H17ClN4O2S/c1-10(21)13-8-20(18-17-13)11-6-19(7-11)15(22)9-23-14-5-3-2-4-12(14)16/h2-5,8,10-11,21H,6-7,9H2,1H3/t10-/m1/s1
InChIKeyPKHMHLAEHLWYLT-SNVBAGLBSA-N
XLogP2.16
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone (CID 97342694) is 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone is C[C@@H](O)c1cn(C2CN(C(=O)CSc3ccccc3Cl)C2)nn1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone?
The InChIKey is PKHMHLAEHLWYLT-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c1-10(21)13-8-20(18-17-13)11-6-19(7-11)15(22)9-23-14-5-3-2-4-12(14)16/h2-5,8,10-11,21H,6-7,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone?
2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone has a molecular weight of 352.85 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 97342694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).