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

C26H19N5O3S — CID 71539645

IUPAC2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(C(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1OC
InChIInChI=1S/C26H19N5O3S/c1-33-21-12-11-16(13-22(21)34-2)25(32)31-20-10-6-5-9-19(20)23-24(31)28-26(30-29-23)35-15-18-8-4-3-7-17(18)14-27/h3-13H,15H2,1-2H3
InChIKeyCCRPWWXLGLLKJK-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.85
Rot. Bonds6

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

2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539645) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539645
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(C(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1OC
InChIInChI=1S/C26H19N5O3S/c1-33-21-12-11-16(13-22(21)34-2)25(32)31-20-10-6-5-9-19(20)23-24(31)28-26(30-29-23)35-15-18-8-4-3-7-17(18)14-27/h3-13H,15H2,1-2H3
InChIKeyCCRPWWXLGLLKJK-UHFFFAOYSA-N
XLogP4.85
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539645) is 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is COc1ccc(C(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is CCRPWWXLGLLKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3S/c1-33-21-12-11-16(13-22(21)34-2)25(32)31-20-10-6-5-9-19(20)23-24(31)28-26(30-29-23)35-15-18-8-4-3-7-17(18)14-27/h3-13H,15H2,1-2H3.
What are the key properties of 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 481.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).