[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone

C17H14ClN3O2 — CID 86296298

IUPAC[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)c2cn(-c3cc(Cl)ccc3O)nn2)c1
InChIInChI=1S/C17H14ClN3O2/c1-10-5-11(2)7-12(6-10)17(23)14-9-21(20-19-14)15-8-13(18)3-4-16(15)22/h3-9,22H,1-2H3
InChIKeyMWSAVUFSXPDLGB-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.47
Rot. Bonds3

About [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone

[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 86296298) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone
PubChem CID86296298
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)c2cn(-c3cc(Cl)ccc3O)nn2)c1
InChIInChI=1S/C17H14ClN3O2/c1-10-5-11(2)7-12(6-10)17(23)14-9-21(20-19-14)15-8-13(18)3-4-16(15)22/h3-9,22H,1-2H3
InChIKeyMWSAVUFSXPDLGB-UHFFFAOYSA-N
XLogP3.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone (CID 86296298) is [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)c2cn(-c3cc(Cl)ccc3O)nn2)c1.
What is the InChIKey of [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is MWSAVUFSXPDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-10-5-11(2)7-12(6-10)17(23)14-9-21(20-19-14)15-8-13(18)3-4-16(15)22/h3-9,22H,1-2H3.
What are the key properties of [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone?
[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 327.77 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 86296298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).