3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole

C16H21N3O — CID 170091543

IUPAC3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole
SMILESC=C(CCc1nc(-c2ccccc2C)n(C)n1)OCC
InChIInChI=1S/C16H21N3O/c1-5-20-13(3)10-11-15-17-16(19(4)18-15)14-9-7-6-8-12(14)2/h6-9H,3,5,10-11H2,1-2,4H3
InChIKeyVFSGWERWDIOURV-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.27
Rot. Bonds6

About 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole

3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole (PubChem CID 170091543) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole
PubChem CID170091543
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole
SMILESC=C(CCc1nc(-c2ccccc2C)n(C)n1)OCC
InChIInChI=1S/C16H21N3O/c1-5-20-13(3)10-11-15-17-16(19(4)18-15)14-9-7-6-8-12(14)2/h6-9H,3,5,10-11H2,1-2,4H3
InChIKeyVFSGWERWDIOURV-UHFFFAOYSA-N
XLogP3.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole (CID 170091543) is 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole is C=C(CCc1nc(-c2ccccc2C)n(C)n1)OCC.
What is the InChIKey of 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is VFSGWERWDIOURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-5-20-13(3)10-11-15-17-16(19(4)18-15)14-9-7-6-8-12(14)2/h6-9H,3,5,10-11H2,1-2,4H3.
What are the key properties of 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole?
3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 271.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 170091543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).