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

C25H14F3N5O2S — CID 71539696

IUPAC2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H14F3N5O2S/c26-25(27,28)35-18-11-9-15(10-12-18)23(34)33-20-8-4-3-7-19(20)21-22(33)30-24(32-31-21)36-14-17-6-2-1-5-16(17)13-29/h1-12H,14H2
InChIKeyNMJAKBRUZRZHTP-UHFFFAOYSA-N
MW505.48 g/mol
LogP5.73
Rot. Bonds5

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

2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539696) has the molecular formula C25H14F3N5O2S and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539696
Molecular FormulaC25H14F3N5O2S
Molecular Weight505.48 g/mol
Exact Mass505.08
IUPAC Name2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H14F3N5O2S/c26-25(27,28)35-18-11-9-15(10-12-18)23(34)33-20-8-4-3-7-19(20)21-22(33)30-24(32-31-21)36-14-17-6-2-1-5-16(17)13-29/h1-12H,14H2
InChIKeyNMJAKBRUZRZHTP-UHFFFAOYSA-N
XLogP5.73
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3,4-Dimethoxybenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539645
2-[[5-[3-(Trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539694
2-[[5-(4-Fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539695
2-[[5-(Furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539698
1-(4-methoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 5767315
2-[[5-[4-Fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 118720158
2-[(5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 5290719
2-({8-Ethyl-5-methyl-[1,2,4]triazino[5,6-B]indol-3-YL}sulfanyl)-1-(4-methoxyphenyl)ethanone
CID 6486929
2-[[5-[2-[3-[(2-Cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 123302699
[3-[(2-Isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 123426924
1-[4-(Difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 2613165
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 5770195

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539696) is 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is NMJAKBRUZRZHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N5O2S/c26-25(27,28)35-18-11-9-15(10-12-18)23(34)33-20-8-4-3-7-19(20)21-22(33)30-24(32-31-21)36-14-17-6-2-1-5-16(17)13-29/h1-12H,14H2.
What are the key properties of 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 505.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).