2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide

C20H22N4OS — CID 665354

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H22N4OS/c1-3-23(4-2)18(25)15-26-20-22-21-19(16-11-7-5-8-12-16)24(20)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyOKRKODCRISDLLB-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.89
Rot. Bonds7

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 665354) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID665354
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H22N4OS/c1-3-23(4-2)18(25)15-26-20-22-21-19(16-11-7-5-8-12-16)24(20)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyOKRKODCRISDLLB-UHFFFAOYSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide (CID 665354) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is OKRKODCRISDLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-23(4-2)18(25)15-26-20-22-21-19(16-11-7-5-8-12-16)24(20)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 366.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 665354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).