(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C23H25N3O2S — CID 7225108

IUPAC(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCCOc1ccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-3-28-19-13-11-18(12-14-19)26-22(17-8-6-7-16(2)15-17)24-25-23(26)29-21-10-5-4-9-20(21)27/h6-8,11-15,21H,3-5,9-10H2,1-2H3/t21-/m1/s1
InChIKeyLKCWWJRFXWKBOB-OAQYLSRUSA-N
MW407.54 g/mol
LogP5.25
Rot. Bonds6

About (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7225108) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID7225108
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCCOc1ccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H25N3O2S/c1-3-28-19-13-11-18(12-14-19)26-22(17-8-6-7-16(2)15-17)24-25-23(26)29-21-10-5-4-9-20(21)27/h6-8,11-15,21H,3-5,9-10H2,1-2H3/t21-/m1/s1
InChIKeyLKCWWJRFXWKBOB-OAQYLSRUSA-N
XLogP5.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one with MolForge

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Related Compounds

(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814624
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4039254
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
(2R)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2096755
N,N-diethyl-3-[5-[(1R)-2-oxocyclopentyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2679393
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855
(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7249905
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 3268580
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 25340289
1-(3,4-dihydroxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1395706
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16509729

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 7225108) is (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is CCOc1ccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is LKCWWJRFXWKBOB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-3-28-19-13-11-18(12-14-19)26-22(17-8-6-7-16(2)15-17)24-25-23(26)29-21-10-5-4-9-20(21)27/h6-8,11-15,21H,3-5,9-10H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 407.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7225108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).