5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole

C11H15N3 — CID 143045755

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1nc(C)nn1C
InChIInChI=1S/C11H15N3/c1-5-7-8-10(6-2)11-12-9(3)13-14(11)4/h5-8H,2H2,1,3-4H3/b7-5-,10-8+
InChIKeyQIIDROFDEHVYJT-SUTBWYPISA-N
MW189.26 g/mol
LogP2.27
Rot. Bonds3

About 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole

5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole (PubChem CID 143045755) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole
PubChem CID143045755
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1nc(C)nn1C
InChIInChI=1S/C11H15N3/c1-5-7-8-10(6-2)11-12-9(3)13-14(11)4/h5-8H,2H2,1,3-4H3/b7-5-,10-8+
InChIKeyQIIDROFDEHVYJT-SUTBWYPISA-N
XLogP2.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.27
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

5-[(Z)-but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134469053
(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine
CID 156790868
3-(difluoromethyl)-5-[(3Z)-penta-1,3-dien-3-yl]-4-[(E)-prop-1-enyl]-1,2,4-triazole
CID 148105416
5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 10867177
2,6,7-trimethyl-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 20650442
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
5-(2,2-Dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 58162148
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162909
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
Magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
CID 58163012
2-Methyl-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299738

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole (CID 143045755) is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole is C=C/C(=C\C=C/C)c1nc(C)nn1C.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole?
The InChIKey is QIIDROFDEHVYJT-SUTBWYPISA-N. The full InChI is InChI=1S/C11H15N3/c1-5-7-8-10(6-2)11-12-9(3)13-14(11)4/h5-8H,2H2,1,3-4H3/b7-5-,10-8+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole?
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole has a molecular weight of 189.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole is sourced from PubChem (CID 143045755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).