2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile

C17H11N5S — CID 6401059

IUPAC2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C17H11N5S/c18-9-11-5-1-2-6-12(11)10-23-17-20-16-15(21-22-17)13-7-3-4-8-14(13)19-16/h1-8H,10H2,(H,19,20,22)
InChIKeyZPDRDPNCESNTKM-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.67
Rot. Bonds3

About 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile

2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile (PubChem CID 6401059) has the molecular formula C17H11N5S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile
PubChem CID6401059
Molecular FormulaC17H11N5S
Molecular Weight317.38 g/mol
Exact Mass317.07
IUPAC Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C17H11N5S/c18-9-11-5-1-2-6-12(11)10-23-17-20-16-15(21-22-17)13-7-3-4-8-14(13)19-16/h1-8H,10H2,(H,19,20,22)
InChIKeyZPDRDPNCESNTKM-UHFFFAOYSA-N
XLogP3.67
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile (CID 6401059) is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile?
The InChIKey is ZPDRDPNCESNTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5S/c18-9-11-5-1-2-6-12(11)10-23-17-20-16-15(21-22-17)13-7-3-4-8-14(13)19-16/h1-8H,10H2,(H,19,20,22).
What are the key properties of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile?
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile has a molecular weight of 317.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 6401059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).