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

C18H17N3O2S — CID 735920

IUPACethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-16(22)13-24-18-20-19-17(14-9-5-3-6-10-14)21(18)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyLOTMEANLMQXAPB-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 735920) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID735920
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nameethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-16(22)13-24-18-20-19-17(14-9-5-3-6-10-14)21(18)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyLOTMEANLMQXAPB-UHFFFAOYSA-N
XLogP3.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 735920) is ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is LOTMEANLMQXAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-23-16(22)13-24-18-20-19-17(14-9-5-3-6-10-14)21(18)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 339.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 735920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).