3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole

C10H15N3O — CID 123168234

IUPAC3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole
SMILESC=C(C=C(C)OCC)c1nncn1C
InChIInChI=1S/C10H15N3O/c1-5-14-9(3)6-8(2)10-12-11-7-13(10)4/h6-7H,2,5H2,1,3-4H3
InChIKeyNTQKJWIFAIWVHP-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.77
Rot. Bonds4

About 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole

3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 123168234) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole
PubChem CID123168234
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole
SMILESC=C(C=C(C)OCC)c1nncn1C
InChIInChI=1S/C10H15N3O/c1-5-14-9(3)6-8(2)10-12-11-7-13(10)4/h6-7H,2,5H2,1,3-4H3
InChIKeyNTQKJWIFAIWVHP-UHFFFAOYSA-N
XLogP1.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-ethyl-1,2,4-triazole-3-carboxylate
CID 63356190
3-amino-2,2-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 131071167
ethyl 5-amino-2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazole-4-carboxylate
CID 63330208
ethyl 4-(2-methoxyethyl)-1,2,4-triazole-3-carboxylate
CID 63356235
3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
CID 123928389
ethyl 5-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole-3-carboxylate
CID 83232476
ethyl 2-methyl-2-(4-methyl-1,2,4-triazol-3-yl)propanoate
CID 79471711
2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-one
CID 130892431
ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
CID 22349687
3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 131182133
ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471932
ethyl 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332702

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole (CID 123168234) is 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole is C=C(C=C(C)OCC)c1nncn1C.
What is the InChIKey of 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is NTQKJWIFAIWVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-5-14-9(3)6-8(2)10-12-11-7-13(10)4/h6-7H,2,5H2,1,3-4H3.
What are the key properties of 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole?
3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 193.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 123168234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).