2-(benzotriazol-1-ylmethyl)-4-methylphenol

C14H13N3O — CID 3764715

IUPAC2-(benzotriazol-1-ylmethyl)-4-methylphenol
SMILESCc1ccc(O)c(Cn2nnc3ccccc32)c1
InChIInChI=1S/C14H13N3O/c1-10-6-7-14(18)11(8-10)9-17-13-5-3-2-4-12(13)15-16-17/h2-8,18H,9H2,1H3
InChIKeyLAMBIKBBPQZYDN-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.49
Rot. Bonds2

About 2-(benzotriazol-1-ylmethyl)-4-methylphenol

2-(benzotriazol-1-ylmethyl)-4-methylphenol (PubChem CID 3764715) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-4-methylphenol
PubChem CID3764715
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(benzotriazol-1-ylmethyl)-4-methylphenol
SMILESCc1ccc(O)c(Cn2nnc3ccccc32)c1
InChIInChI=1S/C14H13N3O/c1-10-6-7-14(18)11(8-10)9-17-13-5-3-2-4-12(13)15-16-17/h2-8,18H,9H2,1H3
InChIKeyLAMBIKBBPQZYDN-UHFFFAOYSA-N
XLogP2.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol
CID 5173753
2-Benzotriazol-1-ylmethyl-4-bromo-phenol
CID 6498134
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)phenol
CID 3491594
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-methylphenol
CID 3696191
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butylphenol
CID 3828526
1-[(4-Methoxyphenyl)methyl]benzotriazole
CID 3786348
4-Benzotriazol-1-ylmethyl-2,6-di-tert-butyl-phenol
CID 853521
2-[1-(1H-1,2,3-Benzotriazol-1-yl)ethyl]-6-methylphenol
CID 3803619
2-Tert-butyl-6-[(6-methylbenzotriazol-1-yl)methyl]phenol
CID 5173754
4-[1-[(3-Methylphenyl)methyl]triazol-4-yl]phenol
CID 52948301
2-[(4-Phenyltriazol-1-yl)methyl]phenol
CID 162354251
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(2-hydroxyphenyl)ethylidene)propanohydrazide
CID 135641993

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-4-methylphenol?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-4-methylphenol (CID 3764715) is 2-(benzotriazol-1-ylmethyl)-4-methylphenol.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-4-methylphenol?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-4-methylphenol is Cc1ccc(O)c(Cn2nnc3ccccc32)c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-4-methylphenol?
The InChIKey is LAMBIKBBPQZYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10-6-7-14(18)11(8-10)9-17-13-5-3-2-4-12(13)15-16-17/h2-8,18H,9H2,1H3.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-4-methylphenol?
2-(benzotriazol-1-ylmethyl)-4-methylphenol has a molecular weight of 239.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-4-methylphenol is sourced from PubChem (CID 3764715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).