(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile

C5H4N4 — CID 55287749

IUPAC(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ncn[nH]1
InChIInChI=1S/C5H4N4/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,(H,7,8,9)/b2-1+
InChIKeySJCXZLRMWGIDKQ-OWOJBTEDSA-N
MW120.11 g/mol
LogP0.34
Rot. Bonds1

About (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile

(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile (PubChem CID 55287749) has the molecular formula C5H4N4 and a molecular weight of 120.11 g/mol. Its IUPAC name is (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile
PubChem CID55287749
Molecular FormulaC5H4N4
Molecular Weight120.11 g/mol
Exact Mass120.04
IUPAC Name(E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ncn[nH]1
InChIInChI=1S/C5H4N4/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,(H,7,8,9)/b2-1+
InChIKeySJCXZLRMWGIDKQ-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'}

Analyze (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 931370
CID 931370
CID 19004185
CID 19004185
CID 88290905
CID 88290905
CID 67571187
CID 67571187
CID 17996065
CID 17996065
CID 60052707
CID 60052707
CID 67418560
CID 67418560
CID 67418561
CID 67418561
CID 67571821
CID 67571821
CID 67677726
CID 67677726
CID 87792768
CID 87792768
CID 122674395
CID 122674395

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile (CID 55287749) is (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile is N#C/C=C/c1ncn[nH]1.
What is the InChIKey of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
The InChIKey is SJCXZLRMWGIDKQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H4N4/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,(H,7,8,9)/b2-1+.
What are the key properties of (E)-3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
(E)-3-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 55287749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).