(3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone

C18H17N3O2 — CID 86296491

IUPAC(3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone
SMILESCc1cc(C)cc(C(=O)c2cn(-c3c(C)cccc3O)nn2)c1
InChIInChI=1S/C18H17N3O2/c1-11-7-12(2)9-14(8-11)18(23)15-10-21(20-19-15)17-13(3)5-4-6-16(17)22/h4-10,22H,1-3H3
InChIKeyXLIKFNCFSLMVNO-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.13
Rot. Bonds3

About (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone

(3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone (PubChem CID 86296491) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone
PubChem CID86296491
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone
SMILESCc1cc(C)cc(C(=O)c2cn(-c3c(C)cccc3O)nn2)c1
InChIInChI=1S/C18H17N3O2/c1-11-7-12(2)9-14(8-11)18(23)15-10-21(20-19-15)17-13(3)5-4-6-16(17)22/h4-10,22H,1-3H3
InChIKeyXLIKFNCFSLMVNO-UHFFFAOYSA-N
XLogP3.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone (CID 86296491) is (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone is Cc1cc(C)cc(C(=O)c2cn(-c3c(C)cccc3O)nn2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone?
The InChIKey is XLIKFNCFSLMVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-7-12(2)9-14(8-11)18(23)15-10-21(20-19-15)17-13(3)5-4-6-16(17)22/h4-10,22H,1-3H3.
What are the key properties of (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone?
(3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone has a molecular weight of 307.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 86296491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).