(Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine

C9H12N4 — CID 137296344

IUPAC(Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
SMILESC=C/N=C(\C=C/C)c1n[nH]c(C)n1
InChIInChI=1S/C9H12N4/c1-4-6-8(10-5-2)9-11-7(3)12-13-9/h4-6H,2H2,1,3H3,(H,11,12,13)/b6-4-,10-8+
InChIKeyOYCJMZQGIMRXEH-YUFRWXHNSA-N
MW176.22 g/mol
LogP1.62
Rot. Bonds3

About (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine

(Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine (PubChem CID 137296344) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
PubChem CID137296344
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name(Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
SMILESC=C/N=C(\C=C/C)c1n[nH]c(C)n1
InChIInChI=1S/C9H12N4/c1-4-6-8(10-5-2)9-11-7(3)12-13-9/h4-6H,2H2,1,3H3,(H,11,12,13)/b6-4-,10-8+
InChIKeyOYCJMZQGIMRXEH-YUFRWXHNSA-N
XLogP1.62
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
The IUPAC name of (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine (CID 137296344) is (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine is C=C/N=C(\C=C/C)c1n[nH]c(C)n1.
What is the InChIKey of (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
The InChIKey is OYCJMZQGIMRXEH-YUFRWXHNSA-N. The full InChI is InChI=1S/C9H12N4/c1-4-6-8(10-5-2)9-11-7(3)12-13-9/h4-6H,2H2,1,3H3,(H,11,12,13)/b6-4-,10-8+.
What are the key properties of (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
(Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine has a molecular weight of 176.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethenyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine is sourced from PubChem (CID 137296344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).