1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole

C22H23N3O — CID 13473702

IUPAC1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole
SMILESCOC(Cn1cncn1)(c1ccc(C#Cc2ccccc2)cc1)C(C)C
InChIInChI=1S/C22H23N3O/c1-18(2)22(26-3,15-25-17-23-16-24-25)21-13-11-20(12-14-21)10-9-19-7-5-4-6-8-19/h4-8,11-14,16-18H,15H2,1-3H3
InChIKeyTVZHILNOBTVURD-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.88
Rot. Bonds5

About 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole

1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole (PubChem CID 13473702) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole
PubChem CID13473702
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole
SMILESCOC(Cn1cncn1)(c1ccc(C#Cc2ccccc2)cc1)C(C)C
InChIInChI=1S/C22H23N3O/c1-18(2)22(26-3,15-25-17-23-16-24-25)21-13-11-20(12-14-21)10-9-19-7-5-4-6-8-19/h4-8,11-14,16-18H,15H2,1-3H3
InChIKeyTVZHILNOBTVURD-UHFFFAOYSA-N
XLogP3.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole?
The IUPAC name of 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole (CID 13473702) is 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole is COC(Cn1cncn1)(c1ccc(C#Cc2ccccc2)cc1)C(C)C.
What is the InChIKey of 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole?
The InChIKey is TVZHILNOBTVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-18(2)22(26-3,15-25-17-23-16-24-25)21-13-11-20(12-14-21)10-9-19-7-5-4-6-8-19/h4-8,11-14,16-18H,15H2,1-3H3.
What are the key properties of 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole?
1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole has a molecular weight of 345.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole is sourced from PubChem (CID 13473702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).