(4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone

C22H25N3O2 — CID 130471964

IUPAC(4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(C)cc1-n1nnc(C(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H25N3O2/c1-14-7-12-19(27-6)18(13-14)25-15(2)20(23-24-25)21(26)16-8-10-17(11-9-16)22(3,4)5/h7-13H,1-6H3
InChIKeyRMQSQWQIRBATJX-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.42
Rot. Bonds4

About (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone

(4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 130471964) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID130471964
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(C)cc1-n1nnc(C(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C22H25N3O2/c1-14-7-12-19(27-6)18(13-14)25-15(2)20(23-24-25)21(26)16-8-10-17(11-9-16)22(3,4)5/h7-13H,1-6H3
InChIKeyRMQSQWQIRBATJX-UHFFFAOYSA-N
XLogP4.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone (CID 130471964) is (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone is COc1ccc(C)cc1-n1nnc(C(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is RMQSQWQIRBATJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14-7-12-19(27-6)18(13-14)25-15(2)20(23-24-25)21(26)16-8-10-17(11-9-16)22(3,4)5/h7-13H,1-6H3.
What are the key properties of (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone?
(4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 363.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 130471964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).