1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid

C16H15N3O2 — CID 64695907

IUPAC1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
SMILESCCc1ccccc1Cn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H15N3O2/c1-2-11-5-3-4-6-13(11)10-19-15-8-7-12(16(20)21)9-14(15)17-18-19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyRXAWFEGOMNXMEF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.74
Rot. Bonds4

About 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid

1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 64695907) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
PubChem CID64695907
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
SMILESCCc1ccccc1Cn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H15N3O2/c1-2-11-5-3-4-6-13(11)10-19-15-8-7-12(16(20)21)9-14(15)17-18-19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyRXAWFEGOMNXMEF-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373280
[1-[(2-methylphenyl)methyl]benzotriazol-5-yl]-morpholin-4-ylmethanone
CID 53111281
1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
1-ethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzotriazole-5-carboxamide
CID 18119095
N-(2-ethylphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051719
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
N-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111169

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid (CID 64695907) is 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid is CCc1ccccc1Cn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is RXAWFEGOMNXMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-11-5-3-4-6-13(11)10-19-15-8-7-12(16(20)21)9-14(15)17-18-19/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid?
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 64695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).