(E)-3-(2H-triazol-4-yl)prop-2-enenitrile

C5H4N4 — CID 68940407

IUPAC(E)-3-(2H-triazol-4-yl)prop-2-enenitrile
SMILESN#C/C=C/c1cn[nH]n1
InChIInChI=1S/C5H4N4/c6-3-1-2-5-4-7-9-8-5/h1-2,4H,(H,7,8,9)/b2-1+
InChIKeyABRKYOWUYSVOBH-OWOJBTEDSA-N
MW120.11 g/mol
LogP0.34
Rot. Bonds1

About (E)-3-(2H-triazol-4-yl)prop-2-enenitrile

(E)-3-(2H-triazol-4-yl)prop-2-enenitrile (PubChem CID 68940407) has the molecular formula C5H4N4 and a molecular weight of 120.11 g/mol. Its IUPAC name is (E)-3-(2H-triazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2H-triazol-4-yl)prop-2-enenitrile
PubChem CID68940407
Molecular FormulaC5H4N4
Molecular Weight120.11 g/mol
Exact Mass120.04
IUPAC Name(E)-3-(2H-triazol-4-yl)prop-2-enenitrile
SMILESN#C/C=C/c1cn[nH]n1
InChIInChI=1S/C5H4N4/c6-3-1-2-5-4-7-9-8-5/h1-2,4H,(H,7,8,9)/b2-1+
InChIKeyABRKYOWUYSVOBH-OWOJBTEDSA-N
XLogP0.34
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

Vinyltriazole
CID 21909725
Triazolyl-propene
CID 53864080
4-pent-1-enyl-2H-triazole
CID 72336706
Allenyl triazole
CID 88741978
7-(2H-triazol-4-yl)-3H-azepine
CID 91200060
Dimeth-ylvinyltriazole
CID 129773803
Bistriazolyl ethylene
CID 129824799
4-[(E)-prop-1-enyl]-2H-triazole
CID 57261126
4-[(E)-pent-1-enyl]-2H-triazole
CID 59603340
4-(2H-triazol-4-yl)but-2-enenitrile
CID 67938433
4-[(E)-oct-1-enyl]-2H-triazole
CID 69116223
4-oct-1-enyl-2H-triazole
CID 69116226

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2H-triazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2H-triazol-4-yl)prop-2-enenitrile (CID 68940407) is (E)-3-(2H-triazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2H-triazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2H-triazol-4-yl)prop-2-enenitrile is N#C/C=C/c1cn[nH]n1.
What is the InChIKey of (E)-3-(2H-triazol-4-yl)prop-2-enenitrile?
The InChIKey is ABRKYOWUYSVOBH-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H4N4/c6-3-1-2-5-4-7-9-8-5/h1-2,4H,(H,7,8,9)/b2-1+.
What are the key properties of (E)-3-(2H-triazol-4-yl)prop-2-enenitrile?
(E)-3-(2H-triazol-4-yl)prop-2-enenitrile has a molecular weight of 120.11 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2H-triazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 68940407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).