2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one

C15H16ClN3OS — CID 43055115

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCCC1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN3OS/c16-11-8-6-10(7-9-11)14-17-15(19-18-14)21-13-5-3-1-2-4-12(13)20/h6-9,13H,1-5H2,(H,17,18,19)
InChIKeyWJIJXKFAVLPWSL-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.12
Rot. Bonds3

About 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one (PubChem CID 43055115) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one
PubChem CID43055115
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCCC1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN3OS/c16-11-8-6-10(7-9-11)14-17-15(19-18-14)21-13-5-3-1-2-4-12(13)20/h6-9,13H,1-5H2,(H,17,18,19)
InChIKeyWJIJXKFAVLPWSL-UHFFFAOYSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one (CID 43055115) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one is O=C1CCCCCC1Sc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one?
The InChIKey is WJIJXKFAVLPWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c16-11-8-6-10(7-9-11)14-17-15(19-18-14)21-13-5-3-1-2-4-12(13)20/h6-9,13H,1-5H2,(H,17,18,19).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one has a molecular weight of 321.83 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one is sourced from PubChem (CID 43055115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).