2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

C21H30N4O2S — CID 8527600

IUPAC2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@H]1CCCC[C@H]1C
InChIInChI=1S/C21H30N4O2S/c1-4-13-22-19(26)14-28-21-24-23-20(16-9-11-17(27-3)12-10-16)25(21)18-8-6-5-7-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,22,26)/t15-,18+/m1/s1
InChIKeyFPLKDACLKMUIEX-QAPCUYQASA-N
MW402.56 g/mol
LogP4.32
Rot. Bonds8

About 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 8527600) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
PubChem CID8527600
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@H]1CCCC[C@H]1C
InChIInChI=1S/C21H30N4O2S/c1-4-13-22-19(26)14-28-21-24-23-20(16-9-11-17(27-3)12-10-16)25(21)18-8-6-5-7-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,22,26)/t15-,18+/m1/s1
InChIKeyFPLKDACLKMUIEX-QAPCUYQASA-N
XLogP4.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2580761
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-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8527606
ethyl 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8014340
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-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 8527639
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
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (CID 8527600) is 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@H]1CCCC[C@H]1C.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is FPLKDACLKMUIEX-QAPCUYQASA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-13-22-19(26)14-28-21-24-23-20(16-9-11-17(27-3)12-10-16)25(21)18-8-6-5-7-15(18)2/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,22,26)/t15-,18+/m1/s1.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 402.56 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 8527600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).