5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile

C15H12N6 — CID 167660582

IUPAC5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile
SMILESCc1ccc(-n2cnc(Cc3cnc(C#N)cn3)n2)cc1
InChIInChI=1S/C15H12N6/c1-11-2-4-14(5-3-11)21-10-19-15(20-21)6-12-8-18-13(7-16)9-17-12/h2-5,8-10H,6H2,1H3
InChIKeyPFSMZKHYVBDMDZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.83
Rot. Bonds3

About 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile

5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile (PubChem CID 167660582) has the molecular formula C15H12N6 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile
PubChem CID167660582
Molecular FormulaC15H12N6
Molecular Weight276.30 g/mol
Exact Mass276.11
IUPAC Name5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile
SMILESCc1ccc(-n2cnc(Cc3cnc(C#N)cn3)n2)cc1
InChIInChI=1S/C15H12N6/c1-11-2-4-14(5-3-11)21-10-19-15(20-21)6-12-8-18-13(7-16)9-17-12/h2-5,8-10H,6H2,1H3
InChIKeyPFSMZKHYVBDMDZ-UHFFFAOYSA-N
XLogP1.83
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
CID 4873717
5-propylpyrazine-2-carbonitrile
CID 20725734
5-(methoxymethyl)pyrazine-2-carbonitrile
CID 167478287
ethane;5-methylpyridine-2-carbonitrile
CID 143546182
ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 144636542
5-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonitrile
CID 115487799
1-(4-ethoxyphenyl)-3-ethyl-1,2,4-triazole
CID 90935639
[1-(4-ethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 83819506
[1-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methanamine
CID 62949604
6-[1-(4-methylphenyl)pyrazol-3-yl]pyridine-3-carbonitrile
CID 70253684
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
1-(4-ethylphenyl)pyrazole-3-carbonitrile
CID 116818277

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile (CID 167660582) is 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile is Cc1ccc(-n2cnc(Cc3cnc(C#N)cn3)n2)cc1.
What is the InChIKey of 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile?
The InChIKey is PFSMZKHYVBDMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6/c1-11-2-4-14(5-3-11)21-10-19-15(20-21)6-12-8-18-13(7-16)9-17-12/h2-5,8-10H,6H2,1H3.
What are the key properties of 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile?
5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 167660582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).