5-benzyl-1-[(3-methoxyphenyl)methyl]triazole

C17H17N3O — CID 57397324

IUPAC5-benzyl-1-[(3-methoxyphenyl)methyl]triazole
SMILESCOc1cccc(Cn2nncc2Cc2ccccc2)c1
InChIInChI=1S/C17H17N3O/c1-21-17-9-5-8-15(11-17)13-20-16(12-18-19-20)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3
InChIKeyNNSXLYGBTQHGDZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.93
Rot. Bonds5

About 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole

5-benzyl-1-[(3-methoxyphenyl)methyl]triazole (PubChem CID 57397324) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name5-benzyl-1-[(3-methoxyphenyl)methyl]triazole
PubChem CID57397324
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-benzyl-1-[(3-methoxyphenyl)methyl]triazole
SMILESCOc1cccc(Cn2nncc2Cc2ccccc2)c1
InChIInChI=1S/C17H17N3O/c1-21-17-9-5-8-15(11-17)13-20-16(12-18-19-20)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3
InChIKeyNNSXLYGBTQHGDZ-UHFFFAOYSA-N
XLogP2.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole?
The IUPAC name of 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole (CID 57397324) is 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole.
What is the SMILES notation for 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole?
The canonical SMILES for 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole is COc1cccc(Cn2nncc2Cc2ccccc2)c1.
What is the InChIKey of 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole?
The InChIKey is NNSXLYGBTQHGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-17-9-5-8-15(11-17)13-20-16(12-18-19-20)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3.
What are the key properties of 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole?
5-benzyl-1-[(3-methoxyphenyl)methyl]triazole has a molecular weight of 279.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-[(3-methoxyphenyl)methyl]triazole is sourced from PubChem (CID 57397324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).