1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile

C12H14N6 — CID 62951795

IUPAC1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile
SMILESCCC(N)C(c1ccccn1)n1cnc(C#N)n1
InChIInChI=1S/C12H14N6/c1-2-9(14)12(10-5-3-4-6-15-10)18-8-16-11(7-13)17-18/h3-6,8-9,12H,2,14H2,1H3
InChIKeyLHJHXWYZTAMDEK-UHFFFAOYSA-N
MW242.29 g/mol
LogP0.87
Rot. Bonds4

About 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile

1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 62951795) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile
PubChem CID62951795
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile
SMILESCCC(N)C(c1ccccn1)n1cnc(C#N)n1
InChIInChI=1S/C12H14N6/c1-2-9(14)12(10-5-3-4-6-15-10)18-8-16-11(7-13)17-18/h3-6,8-9,12H,2,14H2,1H3
InChIKeyLHJHXWYZTAMDEK-UHFFFAOYSA-N
XLogP0.87
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile (CID 62951795) is 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile is CCC(N)C(c1ccccn1)n1cnc(C#N)n1.
What is the InChIKey of 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is LHJHXWYZTAMDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-2-9(14)12(10-5-3-4-6-15-10)18-8-16-11(7-13)17-18/h3-6,8-9,12H,2,14H2,1H3.
What are the key properties of 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile?
1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 242.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1-pyridin-2-ylbutyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62951795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).