4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile

C22H21F3N6O — CID 118545180

IUPAC4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)Oc1ccc(Nc2nnc3n2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C22H21F3N6O/c1-14(2)32-18-7-4-16(5-8-18)27-21-29-28-20-13-30(9-10-31(20)21)17-6-3-15(12-26)19(11-17)22(23,24)25/h3-8,11,14H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyXJNRCWCNPZUFRN-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.72
Rot. Bonds5

About 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118545180) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118545180
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)Oc1ccc(Nc2nnc3n2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C22H21F3N6O/c1-14(2)32-18-7-4-16(5-8-18)27-21-29-28-20-13-30(9-10-31(20)21)17-6-3-15(12-26)19(11-17)22(23,24)25/h3-8,11,14H,9-10,13H2,1-2H3,(H,27,29)
InChIKeyXJNRCWCNPZUFRN-UHFFFAOYSA-N
XLogP4.72
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

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4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
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CID 80702838
4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
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CID 115969562
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile (CID 118545180) is 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile is CC(C)Oc1ccc(Nc2nnc3n2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XJNRCWCNPZUFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-14(2)32-18-7-4-16(5-8-18)27-21-29-28-20-13-30(9-10-31(20)21)17-6-3-15(12-26)19(11-17)22(23,24)25/h3-8,11,14H,9-10,13H2,1-2H3,(H,27,29).
What are the key properties of 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 442.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propan-2-yloxyanilino)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118545180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).