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

C24H14FN5OS — CID 71539695

IUPAC2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3)c2n1
InChIInChI=1S/C24H14FN5OS/c25-18-11-9-15(10-12-18)23(31)30-20-8-4-3-7-19(20)21-22(30)27-24(29-28-21)32-14-17-6-2-1-5-16(17)13-26/h1-12H,14H2
InChIKeyHBTRBGWIJHBVRV-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.97
Rot. Bonds4

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

2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539695) has the molecular formula C24H14FN5OS and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539695
Molecular FormulaC24H14FN5OS
Molecular Weight439.48 g/mol
Exact Mass439.09
IUPAC Name2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3)c2n1
InChIInChI=1S/C24H14FN5OS/c25-18-11-9-15(10-12-18)23(31)30-20-8-4-3-7-19(20)21-22(30)27-24(29-28-21)32-14-17-6-2-1-5-16(17)13-26/h1-12H,14H2
InChIKeyHBTRBGWIJHBVRV-UHFFFAOYSA-N
XLogP4.97
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539695) is 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3)c2n1.
What is the InChIKey of 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is HBTRBGWIJHBVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14FN5OS/c25-18-11-9-15(10-12-18)23(31)30-20-8-4-3-7-19(20)21-22(30)27-24(29-28-21)32-14-17-6-2-1-5-16(17)13-26/h1-12H,14H2.
What are the key properties of 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 439.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).