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

C26H25N3O4S — CID 42798631

IUPACbenzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)OCc3ccccc3)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C26H25N3O4S/c1-18-9-7-8-12-21(18)29-25(20-13-14-22(31-2)23(15-20)32-3)27-28-26(29)34-17-24(30)33-16-19-10-5-4-6-11-19/h4-15H,16-17H2,1-3H3
InChIKeyANWBYXDUDUPDGL-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.10
Rot. Bonds9

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

benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 42798631) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID42798631
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namebenzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)OCc3ccccc3)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C26H25N3O4S/c1-18-9-7-8-12-21(18)29-25(20-13-14-22(31-2)23(15-20)32-3)27-28-26(29)34-17-24(30)33-16-19-10-5-4-6-11-19/h4-15H,16-17H2,1-3H3
InChIKeyANWBYXDUDUPDGL-UHFFFAOYSA-N
XLogP5.10
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11605123
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534113
1-(3-bromo-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536247
ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135341195
benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7566640
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703858
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29154604

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 42798631) is benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccc(-c2nnc(SCC(=O)OCc3ccccc3)n2-c2ccccc2C)cc1OC.
What is the InChIKey of benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ANWBYXDUDUPDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-18-9-7-8-12-21(18)29-25(20-13-14-22(31-2)23(15-20)32-3)27-28-26(29)34-17-24(30)33-16-19-10-5-4-6-11-19/h4-15H,16-17H2,1-3H3.
What are the key properties of benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 475.57 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 42798631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).