3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole

C10H15N3 — CID 144853602

IUPAC3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole
SMILESC=C/C=C(\C)n1c(C)nnc1CC
InChIInChI=1S/C10H15N3/c1-5-7-8(3)13-9(4)11-12-10(13)6-2/h5,7H,1,6H2,2-4H3/b8-7+
InChIKeyGLBOWASINWIYLS-BQYQJAHWSA-N
MW177.25 g/mol
LogP2.20
Rot. Bonds3

About 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole

3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole (PubChem CID 144853602) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole
PubChem CID144853602
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole
SMILESC=C/C=C(\C)n1c(C)nnc1CC
InChIInChI=1S/C10H15N3/c1-5-7-8(3)13-9(4)11-12-10(13)6-2/h5,7H,1,6H2,2-4H3/b8-7+
InChIKeyGLBOWASINWIYLS-BQYQJAHWSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.20
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

4-[(2E)-4-chloropenta-2,4-dien-2-yl]-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 141951043
3-methyl-4-[(2E)-penta-2,4-dien-2-yl]-5-(trifluoromethyl)-1,2,4-triazole
CID 141951058
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 153554256
3-Ethyl-4-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 163390299
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 153554257
3,5-Dimethyl-4-prop-1-en-2-yl-1,2,4-triazole
CID 142624300
4-Cyclohexa-1,5-dien-1-yl-3,5-dimethyl-1,2,4-triazole;ethane
CID 144668192
4-Cyclohexa-1,5-dien-1-yl-3,5-dimethyl-1,2,4-triazole;ethane
CID 144668194
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,5-dimethyl-1,2,4-triazole
CID 153554069
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazole
CID 144409267
4-Cyclohexa-1,5-dien-1-yl-3,5-dimethyl-1,2,4-triazole
CID 144668193
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,5-dimethyl-1,2,4-triazole
CID 153554070

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole (CID 144853602) is 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole is C=C/C=C(\C)n1c(C)nnc1CC.
What is the InChIKey of 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole?
The InChIKey is GLBOWASINWIYLS-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15N3/c1-5-7-8(3)13-9(4)11-12-10(13)6-2/h5,7H,1,6H2,2-4H3/b8-7+.
What are the key properties of 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole?
3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole has a molecular weight of 177.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole is sourced from PubChem (CID 144853602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).