6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

C16H15N7O2 — CID 58976103

IUPAC6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)c(OC)c1
InChIInChI=1S/C16H15N7O2/c1-24-11-4-5-12(13(7-11)25-2)20-16-21-15(18)23(22-16)14-6-3-10(8-17)9-19-14/h3-7,9H,1-2H3,(H3,18,20,21,22)
InChIKeyIWFBHIQTSOKMMD-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.88
Rot. Bonds5

About 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (PubChem CID 58976103) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
PubChem CID58976103
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)c(OC)c1
InChIInChI=1S/C16H15N7O2/c1-24-11-4-5-12(13(7-11)25-2)20-16-21-15(18)23(22-16)14-6-3-10(8-17)9-19-14/h3-7,9H,1-2H3,(H3,18,20,21,22)
InChIKeyIWFBHIQTSOKMMD-UHFFFAOYSA-N
XLogP1.88
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (CID 58976103) is 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is COc1ccc(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)c(OC)c1.
What is the InChIKey of 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is IWFBHIQTSOKMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c1-24-11-4-5-12(13(7-11)25-2)20-16-21-15(18)23(22-16)14-6-3-10(8-17)9-19-14/h3-7,9H,1-2H3,(H3,18,20,21,22).
What are the key properties of 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 337.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-3-(2,4-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58976103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).