2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid

C16H15N3O2 — CID 83968747

IUPAC2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid
SMILESCc1ccc(Cn2nc3ccc(CC(=O)O)cc3n2)cc1
InChIInChI=1S/C16H15N3O2/c1-11-2-4-12(5-3-11)10-19-17-14-7-6-13(9-16(20)21)8-15(14)18-19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyHGTXUFSRAXSHNS-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.42
Rot. Bonds4

About 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid

2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid (PubChem CID 83968747) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid
PubChem CID83968747
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid
SMILESCc1ccc(Cn2nc3ccc(CC(=O)O)cc3n2)cc1
InChIInChI=1S/C16H15N3O2/c1-11-2-4-12(5-3-11)10-19-17-14-7-6-13(9-16(20)21)8-15(14)18-19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyHGTXUFSRAXSHNS-UHFFFAOYSA-N
XLogP2.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid
CID 83968753
2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid
CID 83968766
2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid
CID 83968742
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
CID 88841488
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-(1-ethyl-2-phenylbenzimidazol-5-yl)acetic acid
CID 82142076
2-[4-(2,5-dimethylphenyl)phenyl]acetic acid
CID 82044426
2-(3-methyl-2-propan-2-ylindazol-5-yl)acetic acid
CID 84726632
2-[2-(3,4-dimethylphenyl)-1-methylbenzimidazol-5-yl]acetic acid
CID 82142040

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid (CID 83968747) is 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid is Cc1ccc(Cn2nc3ccc(CC(=O)O)cc3n2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid?
The InChIKey is HGTXUFSRAXSHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-2-4-12(5-3-11)10-19-17-14-7-6-13(9-16(20)21)8-15(14)18-19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid?
2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid has a molecular weight of 281.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid is sourced from PubChem (CID 83968747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).