5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole

C11H15N3 — CID 138725209

IUPAC5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(=C\n1ncnc1C=C)C(C)C
InChIInChI=1S/C11H15N3/c1-5-10(9(3)4)7-14-11(6-2)12-8-13-14/h5-9H,1-2H2,3-4H3/b10-7+
InChIKeyWEFXDJIKVRSJGN-JXMROGBWSA-N
MW189.26 g/mol
LogP2.60
Rot. Bonds4

About 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole

5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 138725209) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID138725209
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(=C\n1ncnc1C=C)C(C)C
InChIInChI=1S/C11H15N3/c1-5-10(9(3)4)7-14-11(6-2)12-8-13-14/h5-9H,1-2H2,3-4H3/b10-7+
InChIKeyWEFXDJIKVRSJGN-JXMROGBWSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.60
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-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole (CID 138725209) is 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole is C=C/C(=C\n1ncnc1C=C)C(C)C.
What is the InChIKey of 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is WEFXDJIKVRSJGN-JXMROGBWSA-N. The full InChI is InChI=1S/C11H15N3/c1-5-10(9(3)4)7-14-11(6-2)12-8-13-14/h5-9H,1-2H2,3-4H3/b10-7+.
What are the key properties of 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole?
5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 189.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 138725209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).