1-prop-2-enyl-1,2,4-triazole-3-carbonitrile

C6H6N4 — CID 60710153

IUPAC1-prop-2-enyl-1,2,4-triazole-3-carbonitrile
SMILESC=CCn1cnc(C#N)n1
InChIInChI=1S/C6H6N4/c1-2-3-10-5-8-6(4-7)9-10/h2,5H,1,3H2
InChIKeyCBBFWPNYAFQGOQ-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.34
Rot. Bonds2

About 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile

1-prop-2-enyl-1,2,4-triazole-3-carbonitrile (PubChem CID 60710153) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-prop-2-enyl-1,2,4-triazole-3-carbonitrile
PubChem CID60710153
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name1-prop-2-enyl-1,2,4-triazole-3-carbonitrile
SMILESC=CCn1cnc(C#N)n1
InChIInChI=1S/C6H6N4/c1-2-3-10-5-8-6(4-7)9-10/h2,5H,1,3H2
InChIKeyCBBFWPNYAFQGOQ-UHFFFAOYSA-N
XLogP0.34
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile (CID 60710153) is 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile is C=CCn1cnc(C#N)n1.
What is the InChIKey of 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is CBBFWPNYAFQGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c1-2-3-10-5-8-6(4-7)9-10/h2,5H,1,3H2.
What are the key properties of 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile?
1-prop-2-enyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 134.14 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60710153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).