benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C24H20ClN3O3S — CID 11605123

IUPACbenzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccccc1-n1c(SCC(=O)OCc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C24H20ClN3O3S/c1-30-21-13-6-5-12-20(21)28-23(18-10-7-11-19(25)14-18)26-27-24(28)32-16-22(29)31-15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3
InChIKeyMQZWEKMSPMSIRU-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.43
Rot. Bonds8

About benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 11605123) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID11605123
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Namebenzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccccc1-n1c(SCC(=O)OCc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C24H20ClN3O3S/c1-30-21-13-6-5-12-20(21)28-23(18-10-7-11-19(25)14-18)26-27-24(28)32-16-22(29)31-15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3
InChIKeyMQZWEKMSPMSIRU-UHFFFAOYSA-N
XLogP5.43
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42798631
ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135341195
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42734335
2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2030652
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033469
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 42734330
2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 40910394
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 21156785
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301377

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 11605123) is benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccccc1-n1c(SCC(=O)OCc2ccccc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MQZWEKMSPMSIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-30-21-13-6-5-12-20(21)28-23(18-10-7-11-19(25)14-18)26-27-24(28)32-16-22(29)31-15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3.
What are the key properties of benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 465.96 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 11605123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).