2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile

C21H19N5S — CID 71539800

IUPAC2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C21H19N5S/c1-2-3-12-26-18-11-7-6-10-17(18)19-20(26)23-21(25-24-19)27-14-16-9-5-4-8-15(16)13-22/h4-11H,2-3,12,14H2,1H3
InChIKeyAGBWHQMJVOFDLZ-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.94
Rot. Bonds6

About 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile

2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 71539800) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID71539800
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C21H19N5S/c1-2-3-12-26-18-11-7-6-10-17(18)19-20(26)23-21(25-24-19)27-14-16-9-5-4-8-15(16)13-22/h4-11H,2-3,12,14H2,1H3
InChIKeyAGBWHQMJVOFDLZ-UHFFFAOYSA-N
XLogP4.94
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (CID 71539800) is 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is CCCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21.
What is the InChIKey of 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is AGBWHQMJVOFDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c1-2-3-12-26-18-11-7-6-10-17(18)19-20(26)23-21(25-24-19)27-14-16-9-5-4-8-15(16)13-22/h4-11H,2-3,12,14H2,1H3.
What are the key properties of 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 373.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).