1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole

C9H13N3 — CID 91429396

IUPAC1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole
SMILESC=CC(CC(=C)C)n1cncn1
InChIInChI=1S/C9H13N3/c1-4-9(5-8(2)3)12-7-10-6-11-12/h4,6-7,9H,1-2,5H2,3H3
InChIKeyKUHKQPUMQGNCTR-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.97
Rot. Bonds4

About 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole

1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole (PubChem CID 91429396) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole
PubChem CID91429396
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole
SMILESC=CC(CC(=C)C)n1cncn1
InChIInChI=1S/C9H13N3/c1-4-9(5-8(2)3)12-7-10-6-11-12/h4,6-7,9H,1-2,5H2,3H3
InChIKeyKUHKQPUMQGNCTR-UHFFFAOYSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(But-3-en-1-yl)-1H-1,2,4-triazole
CID 11147711
1-(2-Methylprop-2-enyl)-1,2,4-triazole
CID 13133624
1-(3,3-Dimethyl-2-methylidenebutyl)-1,2,4-triazole
CID 19813964
1-(2-Methylbut-2-enyl)-1,2,4-triazole
CID 73166255
1-(4-Methylidenecyclohexyl)-1,2,4-triazole
CID 89411486
1-[(4-Methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
CID 122591774
1-Pent-3-en-2-yl-1,2,4-triazole
CID 123592496
1-(2-Ethylbut-3-enyl)-1,2,4-triazole
CID 140994090
1-Hex-2-enyl-1,2,4-triazole
CID 140996416
Ethane;1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1,2,4-triazole
CID 141908280
1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 142161864
ethane;1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
CID 143148585

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole (CID 91429396) is 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole is C=CC(CC(=C)C)n1cncn1.
What is the InChIKey of 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole?
The InChIKey is KUHKQPUMQGNCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-9(5-8(2)3)12-7-10-6-11-12/h4,6-7,9H,1-2,5H2,3H3.
What are the key properties of 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole?
1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexa-1,5-dien-3-yl)-1,2,4-triazole is sourced from PubChem (CID 91429396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).