3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile

C19H18N6O — CID 112967806

IUPAC3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC(C)Oc1ccccc1Nc1cnnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H18N6O/c1-13(2)26-17-9-4-3-8-16(17)23-18-12-21-25-19(24-18)22-15-7-5-6-14(10-15)11-20/h3-10,12-13H,1-2H3,(H2,22,23,24,25)
InChIKeyXLMJESZZGORLSB-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.02
Rot. Bonds6

About 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile

3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112967806) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112967806
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCC(C)Oc1ccccc1Nc1cnnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H18N6O/c1-13(2)26-17-9-4-3-8-16(17)23-18-12-21-25-19(24-18)22-15-7-5-6-14(10-15)11-20/h3-10,12-13H,1-2H3,(H2,22,23,24,25)
InChIKeyXLMJESZZGORLSB-UHFFFAOYSA-N
XLogP4.02
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(3,5-dichlorophenyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967800
5-N-(2-propan-2-yloxyphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964848
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
N-(3-cyanophenyl)-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109359156
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967786
3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969628
3-N-(2-propan-2-yloxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967833
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
5-N-(2,5-dimethoxyphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967814
1-[4-[[3-(2-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967821
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967843

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112967806) is 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is CC(C)Oc1ccccc1Nc1cnnc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is XLMJESZZGORLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13(2)26-17-9-4-3-8-16(17)23-18-12-21-25-19(24-18)22-15-7-5-6-14(10-15)11-20/h3-10,12-13H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112967806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).