2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide

C6H7BrN4 — CID 175452152

IUPAC2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
SMILESBr.C=Cn1cnc(CC#N)n1
InChIInChI=1S/C6H6N4.BrH/c1-2-10-5-8-6(9-10)3-4-7;/h2,5H,1,3H2;1H
InChIKeyRWPGNHDBTVXRIQ-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.02
Rot. Bonds2

About 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide

2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide (PubChem CID 175452152) has the molecular formula C6H7BrN4 and a molecular weight of 215.05 g/mol. Its IUPAC name is 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide.

Molecular Properties

Compound Name2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
PubChem CID175452152
Molecular FormulaC6H7BrN4
Molecular Weight215.05 g/mol
Exact Mass213.99
IUPAC Name2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
SMILESBr.C=Cn1cnc(CC#N)n1
InChIInChI=1S/C6H6N4.BrH/c1-2-10-5-8-6(9-10)3-4-7;/h2,5H,1,3H2;1H
InChIKeyRWPGNHDBTVXRIQ-UHFFFAOYSA-N
XLogP1.02
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
The IUPAC name of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide (CID 175452152) is 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide.
What is the SMILES notation for 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
The canonical SMILES for 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide is Br.C=Cn1cnc(CC#N)n1.
What is the InChIKey of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
The InChIKey is RWPGNHDBTVXRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4.BrH/c1-2-10-5-8-6(9-10)3-4-7;/h2,5H,1,3H2;1H.
What are the key properties of 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide has a molecular weight of 215.05 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide is sourced from PubChem (CID 175452152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).