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

C17H16N6O2 — CID 56595553

IUPAC3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1ccc(Nc2nc(N)n(-c3cccc(C#N)c3)n2)cc1OC
InChIInChI=1S/C17H16N6O2/c1-24-14-7-6-12(9-15(14)25-2)20-17-21-16(19)23(22-17)13-5-3-4-11(8-13)10-18/h3-9H,1-2H3,(H3,19,20,21,22)
InChIKeyLTHKWTSYBMPGMS-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.48
Rot. Bonds5

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

3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 56595553) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID56595553
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1ccc(Nc2nc(N)n(-c3cccc(C#N)c3)n2)cc1OC
InChIInChI=1S/C17H16N6O2/c1-24-14-7-6-12(9-15(14)25-2)20-17-21-16(19)23(22-17)13-5-3-4-11(8-13)10-18/h3-9H,1-2H3,(H3,19,20,21,22)
InChIKeyLTHKWTSYBMPGMS-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 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile (CID 56595553) is 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile is COc1ccc(Nc2nc(N)n(-c3cccc(C#N)c3)n2)cc1OC.
What is the InChIKey of 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is LTHKWTSYBMPGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-24-14-7-6-12(9-15(14)25-2)20-17-21-16(19)23(22-17)13-5-3-4-11(8-13)10-18/h3-9H,1-2H3,(H3,19,20,21,22).
What are the key properties of 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile?
3-[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 3-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 56595553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).