1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole

C17H16ClN3O — CID 741904

IUPAC1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-c2ncnn2-c2cccc(Cl)c2C)cc1
InChIInChI=1S/C17H16ClN3O/c1-3-22-14-9-7-13(8-10-14)17-19-11-20-21(17)16-6-4-5-15(18)12(16)2/h4-11H,3H2,1-2H3
InChIKeyBPLQWEWBYDKTBA-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.29
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole

1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole (PubChem CID 741904) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole
PubChem CID741904
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole
SMILESCCOc1ccc(-c2ncnn2-c2cccc(Cl)c2C)cc1
InChIInChI=1S/C17H16ClN3O/c1-3-22-14-9-7-13(8-10-14)17-19-11-20-21(17)16-6-4-5-15(18)12(16)2/h4-11H,3H2,1-2H3
InChIKeyBPLQWEWBYDKTBA-UHFFFAOYSA-N
XLogP4.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole (CID 741904) is 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole is CCOc1ccc(-c2ncnn2-c2cccc(Cl)c2C)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole?
The InChIKey is BPLQWEWBYDKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-3-22-14-9-7-13(8-10-14)17-19-11-20-21(17)16-6-4-5-15(18)12(16)2/h4-11H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole?
1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole has a molecular weight of 313.79 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 741904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).