5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole

C13H19N3 — CID 123727216

IUPAC5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
SMILESC=C(/C=C\C=CC)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C13H19N3/c1-6-7-8-9-10(2)11-14-12(16-15-11)13(3,4)5/h6-9H,2H2,1,3-5H3,(H,14,15,16)/b7-6?,9-8-
InChIKeyPMUKWADRQCMNLQ-JZQWERLISA-N
MW217.32 g/mol
LogP3.25
Rot. Bonds3

About 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole

5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole (PubChem CID 123727216) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
PubChem CID123727216
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
SMILESC=C(/C=C\C=CC)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C13H19N3/c1-6-7-8-9-10(2)11-14-12(16-15-11)13(3,4)5/h6-9H,2H2,1,3-5H3,(H,14,15,16)/b7-6?,9-8-
InChIKeyPMUKWADRQCMNLQ-JZQWERLISA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
CID 58163045
3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
5-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-pyridin-2-ide;1,2,3,4,5-pentamethylbenzene-6-ide;tungsten(2+)
CID 59252448
3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
CID 70331206
3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
CID 70334651
5-methyl-3-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-1H-1,2,4-triazole
CID 88947372
5-methyl-3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1H-1,2,4-triazole
CID 89611446
(8Z)-8-ethylidene-2,6,7-trimethyl-5-methylidene-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
CID 91237336
5-cyclohexa-2,4-dien-1-yl-3-ethenyl-1H-1,2,4-triazole
CID 91505192
5-[(2E,4Z)-octa-2,4-dien-3-yl]-1H-1,2,4-triazole
CID 117662523
5-methyl-3-[(3E)-2-methylpenta-1,3-dien-3-yl]-1H-1,2,4-triazole
CID 117885874
3-(3-ethenylpent-3-enyl)-5-methyl-1H-1,2,4-triazole
CID 123155201

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole (CID 123727216) is 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole is C=C(/C=C\C=CC)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole?
The InChIKey is PMUKWADRQCMNLQ-JZQWERLISA-N. The full InChI is InChI=1S/C13H19N3/c1-6-7-8-9-10(2)11-14-12(16-15-11)13(3,4)5/h6-9H,2H2,1,3-5H3,(H,14,15,16)/b7-6?,9-8-.
What are the key properties of 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole?
5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole has a molecular weight of 217.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 123727216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).