2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide

C17H18BrN3O3S — CID 6603150

IUPAC2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide
SMILESBr.CC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)O
InChIInChI=1S/C17H17N3O3S.BrH/c1-11(16(21)22)24-17-19-18-15(20(17)2)10-23-14-8-7-12-5-3-4-6-13(12)9-14;/h3-9,11H,10H2,1-2H3,(H,21,22);1H
InChIKeyOHVMJMUKJBUVII-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.69
Rot. Bonds6

About 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide

2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide (PubChem CID 6603150) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide.

Molecular Properties

Compound Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide
PubChem CID6603150
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide
SMILESBr.CC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)O
InChIInChI=1S/C17H17N3O3S.BrH/c1-11(16(21)22)24-17-19-18-15(20(17)2)10-23-14-8-7-12-5-3-4-6-13(12)9-14;/h3-9,11H,10H2,1-2H3,(H,21,22);1H
InChIKeyOHVMJMUKJBUVII-UHFFFAOYSA-N
XLogP3.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide 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

2-[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655163
({4-benzyl-5-[(1-naphthyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 1153808
4-[2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 648253
[4-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649503
4-{2-[5-(4-Ethyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethyl}-morpholine
CID 650049
[4-Ethyl-5-(naphthalen-1-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 1163357
({4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 2239735
2-({4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)propanoic acid
CID 2917898
2-{5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazol-3-ylthio}propanoic acid
CID 3168539
2-[[4-Benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3170242
(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 653660
(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 646881

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide?
The IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide (CID 6603150) is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide.
What is the SMILES notation for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide?
The canonical SMILES for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide is Br.CC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)O.
What is the InChIKey of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide?
The InChIKey is OHVMJMUKJBUVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S.BrH/c1-11(16(21)22)24-17-19-18-15(20(17)2)10-23-14-8-7-12-5-3-4-6-13(12)9-14;/h3-9,11H,10H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide?
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide has a molecular weight of 424.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;hydrobromide is sourced from PubChem (CID 6603150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).