2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

C20H22N4O2S — CID 5169816

IUPAC2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-21-18(25)14-27-20-23-22-19(15-8-6-5-7-9-15)24(20)16-10-12-17(13-11-16)26-4-2/h5-13H,3-4,14H2,1-2H3,(H,21,25)
InChIKeyWHNKASYPJDCTKW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.56
Rot. Bonds8

About 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 5169816) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID5169816
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-21-18(25)14-27-20-23-22-19(15-8-6-5-7-9-15)24(20)16-10-12-17(13-11-16)26-4-2/h5-13H,3-4,14H2,1-2H3,(H,21,25)
InChIKeyWHNKASYPJDCTKW-UHFFFAOYSA-N
XLogP3.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 5169816) is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is WHNKASYPJDCTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-21-18(25)14-27-20-23-22-19(15-8-6-5-7-9-15)24(20)16-10-12-17(13-11-16)26-4-2/h5-13H,3-4,14H2,1-2H3,(H,21,25).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 382.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 5169816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).