2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

C15H23N3OS — CID 47003875

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCc1nnc(SC2CCCCC2=O)n1C1CCCCC1
InChIInChI=1S/C15H23N3OS/c1-11-16-17-15(18(11)12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)19/h12,14H,2-10H2,1H3
InChIKeyRSWYYYZZAAJYAQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.70
Rot. Bonds3

About 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 47003875) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID47003875
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCc1nnc(SC2CCCCC2=O)n1C1CCCCC1
InChIInChI=1S/C15H23N3OS/c1-11-16-17-15(18(11)12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)19/h12,14H,2-10H2,1H3
InChIKeyRSWYYYZZAAJYAQ-UHFFFAOYSA-N
XLogP3.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 47003875) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is Cc1nnc(SC2CCCCC2=O)n1C1CCCCC1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is RSWYYYZZAAJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11-16-17-15(18(11)12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)19/h12,14H,2-10H2,1H3.
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 293.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 47003875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).