2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile

C12H14N6 — CID 107545567

IUPAC2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCCc1nc(CC)n(-c2nc(C)cc(C#N)n2)n1
InChIInChI=1S/C12H14N6/c1-4-10-16-11(5-2)18(17-10)12-14-8(3)6-9(7-13)15-12/h6H,4-5H2,1-3H3
InChIKeyBGLLMQFGWGDDHY-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.36
Rot. Bonds3

About 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile

2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107545567) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile
PubChem CID107545567
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCCc1nc(CC)n(-c2nc(C)cc(C#N)n2)n1
InChIInChI=1S/C12H14N6/c1-4-10-16-11(5-2)18(17-10)12-14-8(3)6-9(7-13)15-12/h6H,4-5H2,1-3H3
InChIKeyBGLLMQFGWGDDHY-UHFFFAOYSA-N
XLogP1.36
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile (CID 107545567) is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile is CCc1nc(CC)n(-c2nc(C)cc(C#N)n2)n1.
What is the InChIKey of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is BGLLMQFGWGDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-4-10-16-11(5-2)18(17-10)12-14-8(3)6-9(7-13)15-12/h6H,4-5H2,1-3H3.
What are the key properties of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile?
2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 242.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107545567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).