(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C20H25N3O3S — CID 6601436

IUPAC(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCOc1ccc(-c2nnc(S[C@H]3CCOC3=O)n2[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C20H25N3O3S/c1-13-5-3-4-6-16(13)23-18(14-7-9-15(25-2)10-8-14)21-22-20(23)27-17-11-12-26-19(17)24/h7-10,13,16-17H,3-6,11-12H2,1-2H3/t13-,16-,17-/m0/s1
InChIKeyZOBNSPKFYNWIGU-JQFCIGGWSA-N
MW387.51 g/mol
LogP4.11
Rot. Bonds5

About (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 6601436) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID6601436
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCOc1ccc(-c2nnc(S[C@H]3CCOC3=O)n2[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C20H25N3O3S/c1-13-5-3-4-6-16(13)23-18(14-7-9-15(25-2)10-8-14)21-22-20(23)27-17-11-12-26-19(17)24/h7-10,13,16-17H,3-6,11-12H2,1-2H3/t13-,16-,17-/m0/s1
InChIKeyZOBNSPKFYNWIGU-JQFCIGGWSA-N
XLogP4.11
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8527620
2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2089437
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98641136
ethyl 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8014340
3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4858448
N,N-diethyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8527581
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 8527639
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2580761

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 6601436) is (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is COc1ccc(-c2nnc(S[C@H]3CCOC3=O)n2[C@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is ZOBNSPKFYNWIGU-JQFCIGGWSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13-5-3-4-6-16(13)23-18(14-7-9-15(25-2)10-8-14)21-22-20(23)27-17-11-12-26-19(17)24/h7-10,13,16-17H,3-6,11-12H2,1-2H3/t13-,16-,17-/m0/s1.
What are the key properties of (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 387.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 6601436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).