ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H21N3O4S — CID 135341195

IUPACethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C20H21N3O4S/c1-4-27-17(24)13-28-20-22-21-19(14-9-6-5-7-10-14)23(20)18-15(25-2)11-8-12-16(18)26-3/h5-12H,4,13H2,1-3H3
InChIKeyFBKUSVUNCFBTDO-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.61
Rot. Bonds8

About ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 135341195) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID135341195
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C20H21N3O4S/c1-4-27-17(24)13-28-20-22-21-19(14-9-6-5-7-10-14)23(20)18-15(25-2)11-8-12-16(18)26-3/h5-12H,4,13H2,1-3H3
InChIKeyFBKUSVUNCFBTDO-UHFFFAOYSA-N
XLogP3.61
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
ethyl 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135340269
ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 146569816
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11605123
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42798631
ethyl 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 42730726

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 135341195) is ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)n1-c1c(OC)cccc1OC.
What is the InChIKey of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FBKUSVUNCFBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-17(24)13-28-20-22-21-19(14-9-6-5-7-10-14)23(20)18-15(25-2)11-8-12-16(18)26-3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 399.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 135341195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).