3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid

C19H21N3O3 — CID 135123451

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CO
InChIInChI=1S/C19H21N3O3/c1-11-4-5-13(8-14(11)10-23)16(9-18(24)25)15-6-7-17-19(12(15)2)20-21-22(17)3/h4-8,16,23H,9-10H2,1-3H3,(H,24,25)
InChIKeyHNFSQIIGXWCOSK-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.68
Rot. Bonds5

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid (PubChem CID 135123451) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
PubChem CID135123451
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CO
InChIInChI=1S/C19H21N3O3/c1-11-4-5-13(8-14(11)10-23)16(9-18(24)25)15-6-7-17-19(12(15)2)20-21-22(17)3/h4-8,16,23H,9-10H2,1-3H3,(H,24,25)
InChIKeyHNFSQIIGXWCOSK-UHFFFAOYSA-N
XLogP2.68
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid (CID 135123451) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CO.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid?
The InChIKey is HNFSQIIGXWCOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11-4-5-13(8-14(11)10-23)16(9-18(24)25)15-6-7-17-19(12(15)2)20-21-22(17)3/h4-8,16,23H,9-10H2,1-3H3,(H,24,25).
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid is sourced from PubChem (CID 135123451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).