5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole

C16H14ClN3O — CID 20764378

IUPAC5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole
SMILESC=CCOc1ccc(C)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C16H14ClN3O/c1-3-8-21-16-7-4-11(2)9-15(16)20-18-13-6-5-12(17)10-14(13)19-20/h3-7,9-10H,1,8H2,2H3
InChIKeyBSRMDMIJKQZKEQ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.95
Rot. Bonds4

About 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole

5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole (PubChem CID 20764378) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole.

Molecular Properties

Compound Name5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole
PubChem CID20764378
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole
SMILESC=CCOc1ccc(C)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C16H14ClN3O/c1-3-8-21-16-7-4-11(2)9-15(16)20-18-13-6-5-12(17)10-14(13)19-20/h3-7,9-10H,1,8H2,2H3
InChIKeyBSRMDMIJKQZKEQ-UHFFFAOYSA-N
XLogP3.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.95
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 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole?
The IUPAC name of 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole (CID 20764378) is 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole.
What is the SMILES notation for 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole?
The canonical SMILES for 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole is C=CCOc1ccc(C)cc1-n1nc2ccc(Cl)cc2n1.
What is the InChIKey of 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole?
The InChIKey is BSRMDMIJKQZKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-3-8-21-16-7-4-11(2)9-15(16)20-18-13-6-5-12(17)10-14(13)19-20/h3-7,9-10H,1,8H2,2H3.
What are the key properties of 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole?
5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole has a molecular weight of 299.76 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-methyl-2-prop-2-enoxyphenyl)benzotriazole is sourced from PubChem (CID 20764378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).