3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole

C13H19N3 — CID 143046720

IUPAC3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
SMILESC/C=C\C=C(/C)C1(c2nnc(C)n2C)CC1
InChIInChI=1S/C13H19N3/c1-5-6-7-10(2)13(8-9-13)12-15-14-11(3)16(12)4/h5-7H,8-9H2,1-4H3/b6-5-,10-7+
InChIKeyBURRJQPEBDFMDX-ZZWPSLBBSA-N
MW217.32 g/mol
LogP2.68
Rot. Bonds3

About 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole

3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 143046720) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID143046720
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
SMILESC/C=C\C=C(/C)C1(c2nnc(C)n2C)CC1
InChIInChI=1S/C13H19N3/c1-5-6-7-10(2)13(8-9-13)12-15-14-11(3)16(12)4/h5-7H,8-9H2,1-4H3/b6-5-,10-7+
InChIKeyBURRJQPEBDFMDX-ZZWPSLBBSA-N
XLogP2.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.68
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

3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
CID 142840500
3-Tert-butyl-4-methyl-5-pent-4-enyl-1,2,4-triazole
CID 57691877
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
1-methyl-3-[(2Z,4Z)-3-(1-methylcyclopropyl)hexa-2,4-dien-2-yl]-1,2,4-triazole
CID 129035089
3-[(2Z,3Z)-2-ethylidenehexa-3,5-dienyl]-4,5-dimethyl-1,2,4-triazole
CID 141879735
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
1-(3,3-Dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane
CID 143912394
1-(3,3-Dimethylbutyl)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-5-methyl-1,2,4-triazole
CID 144083694
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
CID 143046817
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046830

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole (CID 143046720) is 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole is C/C=C\C=C(/C)C1(c2nnc(C)n2C)CC1.
What is the InChIKey of 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is BURRJQPEBDFMDX-ZZWPSLBBSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-6-7-10(2)13(8-9-13)12-15-14-11(3)16(12)4/h5-7H,8-9H2,1-4H3/b6-5-,10-7+.
What are the key properties of 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole?
3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 217.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 143046720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).