6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile

C13H16N6 — CID 71983549

IUPAC6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile
SMILESCC(C)c1nncn1CCNc1ccc(C#N)cn1
InChIInChI=1S/C13H16N6/c1-10(2)13-18-17-9-19(13)6-5-15-12-4-3-11(7-14)8-16-12/h3-4,8-10H,5-6H2,1-2H3,(H,15,16)
InChIKeyBTNFGFSEKHDWSJ-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.78
Rot. Bonds5

About 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile

6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile (PubChem CID 71983549) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile
PubChem CID71983549
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile
SMILESCC(C)c1nncn1CCNc1ccc(C#N)cn1
InChIInChI=1S/C13H16N6/c1-10(2)13-18-17-9-19(13)6-5-15-12-4-3-11(7-14)8-16-12/h3-4,8-10H,5-6H2,1-2H3,(H,15,16)
InChIKeyBTNFGFSEKHDWSJ-UHFFFAOYSA-N
XLogP1.78
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile (CID 71983549) is 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile is CC(C)c1nncn1CCNc1ccc(C#N)cn1.
What is the InChIKey of 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile?
The InChIKey is BTNFGFSEKHDWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-10(2)13-18-17-9-19(13)6-5-15-12-4-3-11(7-14)8-16-12/h3-4,8-10H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile?
6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 71983549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).