1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole

C17H17N3O — CID 134848541

IUPAC1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C17H17N3O/c1-13-17(15-6-4-3-5-7-15)18-19-20(13)12-14-8-10-16(21-2)11-9-14/h3-11H,12H2,1-2H3
InChIKeyXNXCQVYZQVWUHB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.31
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole

1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole (PubChem CID 134848541) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole
PubChem CID134848541
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2C)cc1
InChIInChI=1S/C17H17N3O/c1-13-17(15-6-4-3-5-7-15)18-19-20(13)12-14-8-10-16(21-2)11-9-14/h3-11H,12H2,1-2H3
InChIKeyXNXCQVYZQVWUHB-UHFFFAOYSA-N
XLogP3.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole (CID 134848541) is 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole is COc1ccc(Cn2nnc(-c3ccccc3)c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole?
The InChIKey is XNXCQVYZQVWUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-17(15-6-4-3-5-7-15)18-19-20(13)12-14-8-10-16(21-2)11-9-14/h3-11H,12H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole?
1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole has a molecular weight of 279.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-methyl-4-phenyltriazole is sourced from PubChem (CID 134848541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).