(5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole

C9H13N3 — CID 90369364

IUPAC(5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole
SMILESC=C/C(C)=C\C=C1/CN=NN1C
InChIInChI=1S/C9H13N3/c1-4-8(2)5-6-9-7-10-11-12(9)3/h4-6H,1,7H2,2-3H3/b8-5-,9-6+
InChIKeyVJTOPPQJSOJPIQ-LDFAFZTOSA-N
MW163.22 g/mol
LogP2.32
Rot. Bonds2

About (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole

(5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole (PubChem CID 90369364) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole.

Molecular Properties

Compound Name(5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole
PubChem CID90369364
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name(5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole
SMILESC=C/C(C)=C\C=C1/CN=NN1C
InChIInChI=1S/C9H13N3/c1-4-8(2)5-6-9-7-10-11-12(9)3/h4-6H,1,7H2,2-3H3/b8-5-,9-6+
InChIKeyVJTOPPQJSOJPIQ-LDFAFZTOSA-N
XLogP2.32
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole?
The IUPAC name of (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole (CID 90369364) is (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole.
What is the SMILES notation for (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole?
The canonical SMILES for (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole is C=C/C(C)=C\C=C1/CN=NN1C.
What is the InChIKey of (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole?
The InChIKey is VJTOPPQJSOJPIQ-LDFAFZTOSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-8(2)5-6-9-7-10-11-12(9)3/h4-6H,1,7H2,2-3H3/b8-5-,9-6+.
What are the key properties of (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole?
(5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole has a molecular weight of 163.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[(2Z)-3-methylpenta-2,4-dienylidene]-4H-triazole is sourced from PubChem (CID 90369364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).