1-[(4-methoxyphenyl)methyl]benzotriazole

C14H13N3O — CID 3786348

IUPAC1-[(4-methoxyphenyl)methyl]benzotriazole
SMILESCOc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H13N3O/c1-18-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15-16-17/h2-9H,10H2,1H3
InChIKeyADNUAHPDFTZZMJ-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.49
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]benzotriazole

1-[(4-methoxyphenyl)methyl]benzotriazole (PubChem CID 3786348) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]benzotriazole
PubChem CID3786348
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name1-[(4-methoxyphenyl)methyl]benzotriazole
SMILESCOc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H13N3O/c1-18-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15-16-17/h2-9H,10H2,1H3
InChIKeyADNUAHPDFTZZMJ-UHFFFAOYSA-N
XLogP2.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.49
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]benzotriazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]benzotriazole (CID 3786348) is 1-[(4-methoxyphenyl)methyl]benzotriazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]benzotriazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]benzotriazole is COc1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]benzotriazole?
The InChIKey is ADNUAHPDFTZZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15-16-17/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]benzotriazole?
1-[(4-methoxyphenyl)methyl]benzotriazole has a molecular weight of 239.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]benzotriazole is sourced from PubChem (CID 3786348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).