(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one

C15H17N3OS — CID 36510129

IUPAC(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Sc1nncn1-c1ccccc1
InChIInChI=1S/C15H17N3OS/c19-13-9-5-2-6-10-14(13)20-15-17-16-11-18(15)12-7-3-1-4-8-12/h1,3-4,7-8,11,14H,2,5-6,9-10H2/t14-/m1/s1
InChIKeyOOJRWORUHOUURY-CQSZACIVSA-N
MW287.39 g/mol
LogP3.26
Rot. Bonds3

About (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one

(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one (PubChem CID 36510129) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one.

Molecular Properties

Compound Name(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one
PubChem CID36510129
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Sc1nncn1-c1ccccc1
InChIInChI=1S/C15H17N3OS/c19-13-9-5-2-6-10-14(13)20-15-17-16-11-18(15)12-7-3-1-4-8-12/h1,3-4,7-8,11,14H,2,5-6,9-10H2/t14-/m1/s1
InChIKeyOOJRWORUHOUURY-CQSZACIVSA-N
XLogP3.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one?
The IUPAC name of (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one (CID 36510129) is (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one.
What is the SMILES notation for (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one?
The canonical SMILES for (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one is O=C1CCCCC[C@H]1Sc1nncn1-c1ccccc1.
What is the InChIKey of (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one?
The InChIKey is OOJRWORUHOUURY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-13-9-5-2-6-10-14(13)20-15-17-16-11-18(15)12-7-3-1-4-8-12/h1,3-4,7-8,11,14H,2,5-6,9-10H2/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one?
(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one has a molecular weight of 287.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one is sourced from PubChem (CID 36510129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).