3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid

C12H14ClN3O2 — CID 175838581

IUPAC3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCCl
InChIInChI=1S/C12H14ClN3O2/c1-8-9(3-5-11(17)18)2-4-10-12(8)14-15-16(10)7-6-13/h2,4H,3,5-7H2,1H3,(H,17,18)
InChIKeyZFMKBJPEENGZNG-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.00
Rot. Bonds5

About 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid

3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid (PubChem CID 175838581) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
PubChem CID175838581
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCCl
InChIInChI=1S/C12H14ClN3O2/c1-8-9(3-5-11(17)18)2-4-10-12(8)14-15-16(10)7-6-13/h2,4H,3,5-7H2,1H3,(H,17,18)
InChIKeyZFMKBJPEENGZNG-UHFFFAOYSA-N
XLogP2.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3s)-3-(4-Chlorophenyl)-3-(1-Methylbenzotriazol-5-Yl)propanoic Acid
CID 118987021
(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 137797043
3-(4-Chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 127053094
(3S)-3-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 156010286
Methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
CID 70978301
Ethyl 3-[3-(chloromethyl)-4-fluorophenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 124141567
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-[[(4R)-4-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl]methyl]phenyl]propanoic acid
CID 124143975
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[methyl-[(2S)-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]amino]phenyl]propanoic acid
CID 135142294
Ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate
CID 146372110
3-[1-[4-Hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838655
3-(1-Ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid
CID 175854387
3-[4-Methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid
CID 175951945

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid (CID 175838581) is 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)ccc2c1nnn2CCCl.
What is the InChIKey of 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
The InChIKey is ZFMKBJPEENGZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-8-9(3-5-11(17)18)2-4-10-12(8)14-15-16(10)7-6-13/h2,4H,3,5-7H2,1H3,(H,17,18).
What are the key properties of 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid?
3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid has a molecular weight of 267.72 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175838581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).