[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone

C18H16ClN3O2 — CID 86296493

IUPAC[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)c2cn(-c3cc(Cl)ccc3O)nn2)cc1
InChIInChI=1S/C18H16ClN3O2/c1-11(2)12-3-5-13(6-4-12)18(24)15-10-22(21-20-15)16-9-14(19)7-8-17(16)23/h3-11,23H,1-2H3
InChIKeyJJWZACPHEQDBJI-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.98
Rot. Bonds4

About [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone

[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 86296493) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID86296493
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)c2cn(-c3cc(Cl)ccc3O)nn2)cc1
InChIInChI=1S/C18H16ClN3O2/c1-11(2)12-3-5-13(6-4-12)18(24)15-10-22(21-20-15)16-9-14(19)7-8-17(16)23/h3-11,23H,1-2H3
InChIKeyJJWZACPHEQDBJI-UHFFFAOYSA-N
XLogP3.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.98
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]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone (CID 86296493) is [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)c2cn(-c3cc(Cl)ccc3O)nn2)cc1.
What is the InChIKey of [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is JJWZACPHEQDBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-11(2)12-3-5-13(6-4-12)18(24)15-10-22(21-20-15)16-9-14(19)7-8-17(16)23/h3-11,23H,1-2H3.
What are the key properties of [1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone?
[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 341.80 g/mol, XLogP of 3.98, 4 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]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 86296493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).