1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole

C19H19N3O — CID 20977591

IUPAC1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole
SMILESC=CCOc1cccc(-c2cn(-c3ccccc3CC)nn2)c1
InChIInChI=1S/C19H19N3O/c1-3-12-23-17-10-7-9-16(13-17)18-14-22(21-20-18)19-11-6-5-8-15(19)4-2/h3,5-11,13-14H,1,4,12H2,2H3
InChIKeyAOVDPMQALPQWCE-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.06
Rot. Bonds6

About 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole

1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole (PubChem CID 20977591) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole.

Molecular Properties

Compound Name1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole
PubChem CID20977591
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole
SMILESC=CCOc1cccc(-c2cn(-c3ccccc3CC)nn2)c1
InChIInChI=1S/C19H19N3O/c1-3-12-23-17-10-7-9-16(13-17)18-14-22(21-20-18)19-11-6-5-8-15(19)4-2/h3,5-11,13-14H,1,4,12H2,2H3
InChIKeyAOVDPMQALPQWCE-UHFFFAOYSA-N
XLogP4.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole?
The IUPAC name of 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole (CID 20977591) is 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole.
What is the SMILES notation for 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole?
The canonical SMILES for 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole is C=CCOc1cccc(-c2cn(-c3ccccc3CC)nn2)c1.
What is the InChIKey of 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole?
The InChIKey is AOVDPMQALPQWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-3-12-23-17-10-7-9-16(13-17)18-14-22(21-20-18)19-11-6-5-8-15(19)4-2/h3,5-11,13-14H,1,4,12H2,2H3.
What are the key properties of 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole?
1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole has a molecular weight of 305.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole is sourced from PubChem (CID 20977591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).