(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone

C23H27N3O4 — CID 3924170

IUPAC(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
SMILESCCCCc1ccc(C(=O)n2nc(OCCOC)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-4-5-6-17-7-9-19(10-8-17)22(27)26-21(18-11-13-20(29-3)14-12-18)24-23(25-26)30-16-15-28-2/h7-14H,4-6,15-16H2,1-3H3
InChIKeyMAKCLJIRTKQYOK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.01
Rot. Bonds10

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

(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone (PubChem CID 3924170) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
PubChem CID3924170
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
SMILESCCCCc1ccc(C(=O)n2nc(OCCOC)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-4-5-6-17-7-9-19(10-8-17)22(27)26-21(18-11-13-20(29-3)14-12-18)24-23(25-26)30-16-15-28-2/h7-14H,4-6,15-16H2,1-3H3
InChIKeyMAKCLJIRTKQYOK-UHFFFAOYSA-N
XLogP4.01
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
[3-butoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 42727500
[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726666

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone (CID 3924170) is (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone is CCCCc1ccc(C(=O)n2nc(OCCOC)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The InChIKey is MAKCLJIRTKQYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-5-6-17-7-9-19(10-8-17)22(27)26-21(18-11-13-20(29-3)14-12-18)24-23(25-26)30-16-15-28-2/h7-14H,4-6,15-16H2,1-3H3.
What are the key properties of (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 3924170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).