1-benzyl-4-(3,5-dimethoxyphenyl)triazole

C17H17N3O2 — CID 70640912

IUPAC1-benzyl-4-(3,5-dimethoxyphenyl)triazole
SMILESCOc1cc(OC)cc(-c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C17H17N3O2/c1-21-15-8-14(9-16(10-15)22-2)17-12-20(19-18-17)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyRXXKJERSPGKDCD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.01
Rot. Bonds5

About 1-benzyl-4-(3,5-dimethoxyphenyl)triazole

1-benzyl-4-(3,5-dimethoxyphenyl)triazole (PubChem CID 70640912) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-benzyl-4-(3,5-dimethoxyphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(3,5-dimethoxyphenyl)triazole
PubChem CID70640912
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name1-benzyl-4-(3,5-dimethoxyphenyl)triazole
SMILESCOc1cc(OC)cc(-c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C17H17N3O2/c1-21-15-8-14(9-16(10-15)22-2)17-12-20(19-18-17)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyRXXKJERSPGKDCD-UHFFFAOYSA-N
XLogP3.01
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,5-dimethoxyphenyl)triazole?
The IUPAC name of 1-benzyl-4-(3,5-dimethoxyphenyl)triazole (CID 70640912) is 1-benzyl-4-(3,5-dimethoxyphenyl)triazole.
What is the SMILES notation for 1-benzyl-4-(3,5-dimethoxyphenyl)triazole?
The canonical SMILES for 1-benzyl-4-(3,5-dimethoxyphenyl)triazole is COc1cc(OC)cc(-c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of 1-benzyl-4-(3,5-dimethoxyphenyl)triazole?
The InChIKey is RXXKJERSPGKDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-21-15-8-14(9-16(10-15)22-2)17-12-20(19-18-17)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-benzyl-4-(3,5-dimethoxyphenyl)triazole?
1-benzyl-4-(3,5-dimethoxyphenyl)triazole has a molecular weight of 295.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,5-dimethoxyphenyl)triazole is sourced from PubChem (CID 70640912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).