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

C21H23N3O4 — CID 45488401

IUPAC[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCCCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccccc2OC)n1
InChIInChI=1S/C21H23N3O4/c1-4-5-14-28-21-22-19(15-10-12-16(26-2)13-11-15)24(23-21)20(25)17-8-6-7-9-18(17)27-3/h6-13H,4-5,14H2,1-3H3
InChIKeyFZLWMBZWCUOPRK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.83
Rot. Bonds8

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

[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 45488401) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID45488401
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCCCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccccc2OC)n1
InChIInChI=1S/C21H23N3O4/c1-4-5-14-28-21-22-19(15-10-12-16(26-2)13-11-15)24(23-21)20(25)17-8-6-7-9-18(17)27-3/h6-13H,4-5,14H2,1-3H3
InChIKeyFZLWMBZWCUOPRK-UHFFFAOYSA-N
XLogP3.83
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.83
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

[2-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 8034425
5-(2,4-Dimethoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 893238
1-(2-Methoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991328
3-(4-Methoxyphenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 877438
3-(2-Methoxyphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2234387
5-(2-Methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753280
1-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753284
methyl4-{[5-(methylthio)-3-phenyl-1H-1,2,4-triazol-1-yl]carbonyl}phenylether
CID 828565
3-(4-chlorophenyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 975143
2-methoxy-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 32460717
(5-Amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone
CID 895500

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 45488401) is [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is CCCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccccc2OC)n1.
What is the InChIKey of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is FZLWMBZWCUOPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-5-14-28-21-22-19(15-10-12-16(26-2)13-11-15)24(23-21)20(25)17-8-6-7-9-18(17)27-3/h6-13H,4-5,14H2,1-3H3.
What are the key properties of [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 381.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 45488401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).