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

C11H15N3 — CID 143106811

IUPAC5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1n[nH]c(CC)n1
InChIInChI=1S/C11H15N3/c1-4-7-8-9(5-2)11-12-10(6-3)13-14-11/h4-5,7-8H,2,6H2,1,3H3,(H,12,13,14)/b7-4-,9-8+
InChIKeyHEMYVQLQUMPJAW-NKUJDFQBSA-N
MW189.26 g/mol
LogP2.51
Rot. Bonds4

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

5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole (PubChem CID 143106811) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
PubChem CID143106811
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C/C)c1n[nH]c(CC)n1
InChIInChI=1S/C11H15N3/c1-4-7-8-9(5-2)11-12-10(6-3)13-14-11/h4-5,7-8H,2,6H2,1,3H3,(H,12,13,14)/b7-4-,9-8+
InChIKeyHEMYVQLQUMPJAW-NKUJDFQBSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.51
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
5-methyl-3-[(3Z)-4-(trifluoromethoxy)penta-1,3-dien-3-yl]-1H-1,2,4-triazole
CID 117885976
(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 137213262
(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 156683306
3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
5-ethyl-3-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 57179090
3-cyclopropyl-5-prop-2-enyl-1H-1,2,4-triazole
CID 58549923
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
3,5-bis(prop-2-enyl)-1H-1,2,4-triazole
CID 67867832
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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole (CID 143106811) is 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole is C=C/C(=C\C=C/C)c1n[nH]c(CC)n1.
What is the InChIKey of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
The InChIKey is HEMYVQLQUMPJAW-NKUJDFQBSA-N. The full InChI is InChI=1S/C11H15N3/c1-4-7-8-9(5-2)11-12-10(6-3)13-14-11/h4-5,7-8H,2,6H2,1,3H3,(H,12,13,14)/b7-4-,9-8+.
What are the key properties of 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole?
5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole has a molecular weight of 189.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 143106811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).