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

C5H4N4 — CID 67677726

IUPAC3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1ncn[nH]1
InChIInChI=1S/C5H4N4/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,(H,7,8,9)
InChIKeySJCXZLRMWGIDKQ-UHFFFAOYSA-N
MW120.11 g/mol
LogP0.34
Rot. Bonds1

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

3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile (PubChem CID 67677726) has the molecular formula C5H4N4 and a molecular weight of 120.11 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile
PubChem CID67677726
Molecular FormulaC5H4N4
Molecular Weight120.11 g/mol
Exact Mass120.04
IUPAC Name3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1ncn[nH]1
InChIInChI=1S/C5H4N4/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,(H,7,8,9)
InChIKeySJCXZLRMWGIDKQ-UHFFFAOYSA-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

Stk741258
CID 931370
5-Ethenyl-1H-1,2,4-triazole
CID 19004185
5-[(E)-3-fluoroprop-1-enyl]-1H-1,2,4-triazole
CID 88290905
5-(3-fluoroprop-1-enyl)-1H-1,2,4-triazole
CID 67571187
[1,2,4]Triazolo[1,5-b]pyridazine-6-thiol
CID 17996065
5-ethenyl-1H-1,2,4-triazol-4-ium
CID 60052707
4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
CID 67418560
4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
CID 67418561
5-prop-1-enyl-1H-1,2,4-triazole
CID 67571821
5-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 87792768
5-[(1Z,3Z)-penta-1,3-dienyl]-1H-1,2,4-triazole
CID 122674395
5-[(Z)-prop-1-enyl]-1H-1,2,4-triazole
CID 132246828

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile (CID 67677726) is 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile is N#CC=Cc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
The InChIKey is SJCXZLRMWGIDKQ-UHFFFAOYSA-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).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile?
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 3-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 67677726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).