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

C24H27ClN4O3S — CID 3142773

IUPACcyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)OC2CCCCC2)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-31-20-13-11-19(12-14-20)29-22(15-26-18-9-7-17(25)8-10-18)27-28-24(29)33-16-23(30)32-21-5-3-2-4-6-21/h7-14,21,26H,2-6,15-16H2,1H3
InChIKeyHKXALLSCOWUSPK-UHFFFAOYSA-N
MW487.03 g/mol
LogP5.51
Rot. Bonds9

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

cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3142773) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3142773
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Namecyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)OC2CCCCC2)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-31-20-13-11-19(12-14-20)29-22(15-26-18-9-7-17(25)8-10-18)27-28-24(29)33-16-23(30)32-21-5-3-2-4-6-21/h7-14,21,26H,2-6,15-16H2,1H3
InChIKeyHKXALLSCOWUSPK-UHFFFAOYSA-N
XLogP5.51
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7452857
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 17047794
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1136253
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170246
2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 3141024
cyclohexyl 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19194748
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3142773) is cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccc(-n2c(CNc3ccc(Cl)cc3)nnc2SCC(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HKXALLSCOWUSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-31-20-13-11-19(12-14-20)29-22(15-26-18-9-7-17(25)8-10-18)27-28-24(29)33-16-23(30)32-21-5-3-2-4-6-21/h7-14,21,26H,2-6,15-16H2,1H3.
What are the key properties of cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 487.03 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3142773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).