2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide

C31H26N4OS — CID 23859713

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide
SMILESCCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26N4OS/c1-2-27(30(36)35(25-19-11-5-12-20-25)26-21-13-6-14-22-26)37-31-32-28(23-15-7-3-8-16-23)29(33-34-31)24-17-9-4-10-18-24/h3-22,27H,2H2,1H3
InChIKeyQTVZJONQOCVBAB-UHFFFAOYSA-N
MW502.64 g/mol
LogP7.44
Rot. Bonds8

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide (PubChem CID 23859713) has the molecular formula C31H26N4OS and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide
PubChem CID23859713
Molecular FormulaC31H26N4OS
Molecular Weight502.64 g/mol
Exact Mass502.18
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide
SMILESCCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26N4OS/c1-2-27(30(36)35(25-19-11-5-12-20-25)26-21-13-6-14-22-26)37-31-32-28(23-15-7-3-8-16-23)29(33-34-31)24-17-9-4-10-18-24/h3-22,27H,2H2,1H3
InChIKeyQTVZJONQOCVBAB-UHFFFAOYSA-N
XLogP7.44
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide (CID 23859713) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide is CCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide?
The InChIKey is QTVZJONQOCVBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4OS/c1-2-27(30(36)35(25-19-11-5-12-20-25)26-21-13-6-14-22-26)37-31-32-28(23-15-7-3-8-16-23)29(33-34-31)24-17-9-4-10-18-24/h3-22,27H,2H2,1H3.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide has a molecular weight of 502.64 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diphenylbutanamide is sourced from PubChem (CID 23859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).