2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile

C12H10N4 — CID 172864514

IUPAC2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile
SMILESCc1ncn(C=Cc2ccccc2C#N)n1
InChIInChI=1S/C12H10N4/c1-10-14-9-16(15-10)7-6-11-4-2-3-5-12(11)8-13/h2-7,9H,1H3
InChIKeyZUOIFONDNAIOOD-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.09
Rot. Bonds2

About 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile

2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile (PubChem CID 172864514) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile
PubChem CID172864514
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile
SMILESCc1ncn(C=Cc2ccccc2C#N)n1
InChIInChI=1S/C12H10N4/c1-10-14-9-16(15-10)7-6-11-4-2-3-5-12(11)8-13/h2-7,9H,1H3
InChIKeyZUOIFONDNAIOOD-UHFFFAOYSA-N
XLogP2.09
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile?
The IUPAC name of 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile (CID 172864514) is 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile.
What is the SMILES notation for 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile?
The canonical SMILES for 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile is Cc1ncn(C=Cc2ccccc2C#N)n1.
What is the InChIKey of 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile?
The InChIKey is ZUOIFONDNAIOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c1-10-14-9-16(15-10)7-6-11-4-2-3-5-12(11)8-13/h2-7,9H,1H3.
What are the key properties of 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile?
2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-1,2,4-triazol-1-yl)ethenyl]benzonitrile is sourced from PubChem (CID 172864514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).