3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole

C8H11N3 — CID 123366769

IUPAC3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
SMILESC=C(C=CC)n1cnc(C)n1
InChIInChI=1S/C8H11N3/c1-4-5-7(2)11-6-9-8(3)10-11/h4-6H,2H2,1,3H3
InChIKeyGPPGBRAHRJKHBD-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.63
Rot. Bonds2

About 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole

3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole (PubChem CID 123366769) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
PubChem CID123366769
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
SMILESC=C(C=CC)n1cnc(C)n1
InChIInChI=1S/C8H11N3/c1-4-5-7(2)11-6-9-8(3)10-11/h4-6H,2H2,1,3H3
InChIKeyGPPGBRAHRJKHBD-UHFFFAOYSA-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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Related Compounds

lithium 5H-[1,2,4]triazolo[1,5-a]pyridin-5-ide
CID 134971062
1-methyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 56977342
1-methyl-3-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57246645
5-Methyl-1-phenyl-1,2,4-triazole;platinum
CID 58162916
Lithium 5-methyl-1-phenyl-1,2,4-triazole
CID 58162954
Iridium;1-phenyl-3-propyl-1,2,4-triazole
CID 58621045
3-Ethyl-1-phenyl-1,2,4-triazole;iridium
CID 58621100
3-Ethyl-1-phenyl-1,2,4-triazole;rhodium
CID 58621473
CID 59806643
CID 59806643
6-bromo-7-methyl-5H-[1,2,4]triazolo[1,5-c]pyrimidine
CID 87139281
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
5-ethenyl-1-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 90201343

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole?
The IUPAC name of 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole (CID 123366769) is 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole is C=C(C=CC)n1cnc(C)n1.
What is the InChIKey of 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole?
The InChIKey is GPPGBRAHRJKHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-4-5-7(2)11-6-9-8(3)10-11/h4-6H,2H2,1,3H3.
What are the key properties of 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole?
3-methyl-1-penta-1,3-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 3-methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole is sourced from PubChem (CID 123366769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).