methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H25N3O3S — CID 8527620

IUPACmethyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C19H25N3O3S/c1-13-6-4-5-7-16(13)22-18(14-8-10-15(24-2)11-9-14)20-21-19(22)26-12-17(23)25-3/h8-11,13,16H,4-7,12H2,1-3H3/t13-,16-/m1/s1
InChIKeyIJVYXTHYLFTPPA-CZUORRHYSA-N
MW375.49 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 8527620) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID8527620
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Namemethyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C19H25N3O3S/c1-13-6-4-5-7-16(13)22-18(14-8-10-15(24-2)11-9-14)20-21-19(22)26-12-17(23)25-3/h8-11,13,16H,4-7,12H2,1-3H3/t13-,16-/m1/s1
InChIKeyIJVYXTHYLFTPPA-CZUORRHYSA-N
XLogP3.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8014340
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2580761
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8527606
2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8527600
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 8527639
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]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2088227
2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2089437
3-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4858448
(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98641136
(2S)-N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8527616
(2R)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25344368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 8527620) is methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@H]1C.
What is the InChIKey of methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IJVYXTHYLFTPPA-CZUORRHYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-6-4-5-7-16(13)22-18(14-8-10-15(24-2)11-9-14)20-21-19(22)26-12-17(23)25-3/h8-11,13,16H,4-7,12H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 375.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 8527620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).