4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile

C17H16N6O2 — CID 56595552

IUPAC4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1ccc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C17H16N6O2/c1-24-14-8-5-12(9-15(14)25-2)20-17-21-16(19)23(22-17)13-6-3-11(10-18)4-7-13/h3-9H,1-2H3,(H3,19,20,21,22)
InChIKeyBMTGHPXGBMXSDX-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.48
Rot. Bonds5

About 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile

4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 56595552) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID56595552
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1ccc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C17H16N6O2/c1-24-14-8-5-12(9-15(14)25-2)20-17-21-16(19)23(22-17)13-6-3-11(10-18)4-7-13/h3-9H,1-2H3,(H3,19,20,21,22)
InChIKeyBMTGHPXGBMXSDX-UHFFFAOYSA-N
XLogP2.48
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile (CID 56595552) is 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile is COc1ccc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc1OC.
What is the InChIKey of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is BMTGHPXGBMXSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-24-14-8-5-12(9-15(14)25-2)20-17-21-16(19)23(22-17)13-6-3-11(10-18)4-7-13/h3-9H,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 336.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 56595552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).