3-(4-methylbenzotriazol-1-yl)propanoic acid

C10H11N3O2 — CID 170854505

IUPAC3-(4-methylbenzotriazol-1-yl)propanoic acid
SMILESCc1cccc2c1nnn2CCC(=O)O
InChIInChI=1S/C10H11N3O2/c1-7-3-2-4-8-10(7)11-12-13(8)6-5-9(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyPNWJYOITDAYMEN-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.21
Rot. Bonds3

About 3-(4-methylbenzotriazol-1-yl)propanoic acid

3-(4-methylbenzotriazol-1-yl)propanoic acid (PubChem CID 170854505) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-(4-methylbenzotriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methylbenzotriazol-1-yl)propanoic acid
PubChem CID170854505
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name3-(4-methylbenzotriazol-1-yl)propanoic acid
SMILESCc1cccc2c1nnn2CCC(=O)O
InChIInChI=1S/C10H11N3O2/c1-7-3-2-4-8-10(7)11-12-13(8)6-5-9(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyPNWJYOITDAYMEN-UHFFFAOYSA-N
XLogP1.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-methylbenzotriazole
CID 121401272
N,N-dimethyl-2-(4-methylbenzotriazol-1-yl)ethanamine
CID 175951932
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
4-methyl-1-prop-2-enylbenzotriazole
CID 134239382
1-(4-methylbenzotriazol-1-yl)ethanone
CID 134294737
ethyl 4-methylbenzotriazole-1-carboxylate
CID 67917152
3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838680
3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838581
3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175951948
2-(1-methylbenzotriazol-4-yl)acetic acid
CID 83877625
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylbenzotriazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-methylbenzotriazol-1-yl)propanoic acid (CID 170854505) is 3-(4-methylbenzotriazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-methylbenzotriazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-methylbenzotriazol-1-yl)propanoic acid is Cc1cccc2c1nnn2CCC(=O)O.
What is the InChIKey of 3-(4-methylbenzotriazol-1-yl)propanoic acid?
The InChIKey is PNWJYOITDAYMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7-3-2-4-8-10(7)11-12-13(8)6-5-9(14)15/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylbenzotriazol-1-yl)propanoic acid?
3-(4-methylbenzotriazol-1-yl)propanoic acid has a molecular weight of 205.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylbenzotriazol-1-yl)propanoic acid is sourced from PubChem (CID 170854505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).