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

C25H13F4N5OS — CID 118720158

IUPAC2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3C(F)(F)F)c2n1
InChIInChI=1S/C25H13F4N5OS/c26-16-9-10-17(19(11-16)25(27,28)29)23(35)34-20-8-4-3-7-18(20)21-22(34)31-24(33-32-21)36-13-15-6-2-1-5-14(15)12-30/h1-11H,13H2
InChIKeyWZICSLPEAIAEJQ-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.99
Rot. Bonds4

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

2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 118720158) has the molecular formula C25H13F4N5OS and a molecular weight of 507.47 g/mol. Its IUPAC name is 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID118720158
Molecular FormulaC25H13F4N5OS
Molecular Weight507.47 g/mol
Exact Mass507.08
IUPAC Name2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3C(F)(F)F)c2n1
InChIInChI=1S/C25H13F4N5OS/c26-16-9-10-17(19(11-16)25(27,28)29)23(35)34-20-8-4-3-7-18(20)21-22(34)31-24(33-32-21)36-13-15-6-2-1-5-14(15)12-30/h1-11H,13H2
InChIKeyWZICSLPEAIAEJQ-UHFFFAOYSA-N
XLogP5.99
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 118720158) is 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3C(F)(F)F)c2n1.
What is the InChIKey of 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is WZICSLPEAIAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F4N5OS/c26-16-9-10-17(19(11-16)25(27,28)29)23(35)34-20-8-4-3-7-18(20)21-22(34)31-24(33-32-21)36-13-15-6-2-1-5-14(15)12-30/h1-11H,13H2.
What are the key properties of 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 507.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 118720158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).