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

C20H20ClN3O3 — CID 42730372

IUPAC[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(OCC(C)C)nc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-13(2)12-27-20-22-18(15-5-4-6-16(21)11-15)24(23-20)19(25)14-7-9-17(26-3)10-8-14/h4-11,13H,12H2,1-3H3
InChIKeyLVFYTZUTBHBNAD-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.33
Rot. Bonds6

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

[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 42730372) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
PubChem CID42730372
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(OCC(C)C)nc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClN3O3/c1-13(2)12-27-20-22-18(15-5-4-6-16(21)11-15)24(23-20)19(25)14-7-9-17(26-3)10-8-14/h4-11,13H,12H2,1-3H3
InChIKeyLVFYTZUTBHBNAD-UHFFFAOYSA-N
XLogP4.33
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 1062023
(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 42729086
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
[5-(3-chlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-naphthalen-1-ylmethanone
CID 42730200
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 3512072
[5-(3-methoxyphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 1062031
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
(4-ethylphenyl)-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]methanone
CID 42730290
cyclobutyl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729434

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (CID 42730372) is [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)n2nc(OCC(C)C)nc2-c2cccc(Cl)c2)cc1.
What is the InChIKey of [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is LVFYTZUTBHBNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-13(2)12-27-20-22-18(15-5-4-6-16(21)11-15)24(23-20)19(25)14-7-9-17(26-3)10-8-14/h4-11,13H,12H2,1-3H3.
What are the key properties of [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 385.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 42730372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).