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

C18H23N3O2S — CID 6952092

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C)n2C2CCCCC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-13-19-20-18(21(13)15-6-4-3-5-7-15)24-12-17(22)14-8-10-16(23-2)11-9-14/h8-11,15H,3-7,12H2,1-2H3
InChIKeyGHASCIGJPWPFIR-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.08
Rot. Bonds6

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

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 6952092) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID6952092
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C)n2C2CCCCC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-13-19-20-18(21(13)15-6-4-3-5-7-15)24-12-17(22)14-8-10-16(23-2)11-9-14/h8-11,15H,3-7,12H2,1-2H3
InChIKeyGHASCIGJPWPFIR-UHFFFAOYSA-N
XLogP4.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9378001
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)butan-1-one
CID 56567881
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
CID 7522900
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 41037394
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(9H-fluoren-3-yl)ethanone
CID 7416807
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 24522536
1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 102560774
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7042761
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 30560439
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 6952092) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(C)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is GHASCIGJPWPFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-19-20-18(21(13)15-6-4-3-5-7-15)24-12-17(22)14-8-10-16(23-2)11-9-14/h8-11,15H,3-7,12H2,1-2H3.
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 345.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 6952092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).