5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole

C8H11N3 — CID 135246435

IUPAC5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole
SMILESC=C/C=C(/C)n1ncnc1C
InChIInChI=1S/C8H11N3/c1-4-5-7(2)11-8(3)9-6-10-11/h4-6H,1H2,2-3H3/b7-5-
InChIKeyUXEFMNXBSQOZAO-ALCCZGGFSA-N
MW149.20 g/mol
LogP1.63
Rot. Bonds2

About 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole

5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole (PubChem CID 135246435) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole
PubChem CID135246435
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole
SMILESC=C/C=C(/C)n1ncnc1C
InChIInChI=1S/C8H11N3/c1-4-5-7(2)11-8(3)9-6-10-11/h4-6H,1H2,2-3H3/b7-5-
InChIKeyUXEFMNXBSQOZAO-ALCCZGGFSA-N
XLogP1.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.63
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 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole?
The IUPAC name of 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole (CID 135246435) is 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole.
What is the SMILES notation for 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole?
The canonical SMILES for 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole is C=C/C=C(/C)n1ncnc1C.
What is the InChIKey of 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole?
The InChIKey is UXEFMNXBSQOZAO-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11N3/c1-4-5-7(2)11-8(3)9-6-10-11/h4-6H,1H2,2-3H3/b7-5-.
What are the key properties of 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole?
5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole has a molecular weight of 149.20 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole is sourced from PubChem (CID 135246435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).