4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid

C13H15ClN4O2 — CID 83968285

IUPAC4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid
SMILESNCCCc1nnc(CCl)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15ClN4O2/c14-8-12-17-16-11(2-1-7-15)18(12)10-5-3-9(4-6-10)13(19)20/h3-6H,1-2,7-8,15H2,(H,19,20)
InChIKeyUJNQFBGINIGRPE-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.60
Rot. Bonds6

About 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid

4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 83968285) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid
PubChem CID83968285
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid
SMILESNCCCc1nnc(CCl)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15ClN4O2/c14-8-12-17-16-11(2-1-7-15)18(12)10-5-3-9(4-6-10)13(19)20/h3-6H,1-2,7-8,15H2,(H,19,20)
InChIKeyUJNQFBGINIGRPE-UHFFFAOYSA-N
XLogP1.60
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 83967900
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid
CID 82512656
CID 70258691
CID 70258691
4-(triazirin-1-yl)benzoic acid
CID 5127384
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
terephthalic acid
CID 160582437
19,28-diaminooctacosanoic acid;terephthalic acid
CID 90300456

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid (CID 83968285) is 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid is NCCCc1nnc(CCl)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is UJNQFBGINIGRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-8-12-17-16-11(2-1-7-15)18(12)10-5-3-9(4-6-10)13(19)20/h3-6H,1-2,7-8,15H2,(H,19,20).
What are the key properties of 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid?
4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 294.74 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 83968285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).