(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

C21H23N3O3 — CID 1061987

IUPAC(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(C(=O)n2nc(OCC(C)C)nc2-c2ccccc2C)cc1
InChIInChI=1S/C21H23N3O3/c1-14(2)13-27-21-22-19(18-8-6-5-7-15(18)3)24(23-21)20(25)16-9-11-17(26-4)12-10-16/h5-12,14H,13H2,1-4H3
InChIKeyBVRFSCRSIMDMGE-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.99
Rot. Bonds6

About (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (PubChem CID 1061987) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
PubChem CID1061987
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(C(=O)n2nc(OCC(C)C)nc2-c2ccccc2C)cc1
InChIInChI=1S/C21H23N3O3/c1-14(2)13-27-21-22-19(18-8-6-5-7-15(18)3)24(23-21)20(25)16-9-11-17(26-4)12-10-16/h5-12,14H,13H2,1-4H3
InChIKeyBVRFSCRSIMDMGE-UHFFFAOYSA-N
XLogP3.99
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729509
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 42729512
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
cyclobutyl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729434
(4-fluorophenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730347

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (CID 1061987) is (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is COc1ccc(C(=O)n2nc(OCC(C)C)nc2-c2ccccc2C)cc1.
What is the InChIKey of (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The InChIKey is BVRFSCRSIMDMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(2)13-27-21-22-19(18-8-6-5-7-15(18)3)24(23-21)20(25)16-9-11-17(26-4)12-10-16/h5-12,14H,13H2,1-4H3.
What are the key properties of (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone has a molecular weight of 365.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 1061987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).