2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H14BrN3O2S — CID 115392147

IUPAC2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(Br)cc1-c1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C14H14BrN3O2S/c1-8-2-3-9(15)6-11(8)13-16-17-14(21-7-12(19)20)18(13)10-4-5-10/h2-3,6,10H,4-5,7H2,1H3,(H,19,20)
InChIKeyLWWYKPRFPAECCY-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.53
Rot. Bonds5

About 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392147) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392147
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(Br)cc1-c1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C14H14BrN3O2S/c1-8-2-3-9(15)6-11(8)13-16-17-14(21-7-12(19)20)18(13)10-4-5-10/h2-3,6,10H,4-5,7H2,1H3,(H,19,20)
InChIKeyLWWYKPRFPAECCY-UHFFFAOYSA-N
XLogP3.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(4-bromo-2-hydroxyphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136935209
2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392217
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
2-[[4-cyclopropyl-5-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392259
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066146
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-amino-5-(5-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63048790
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392147) is 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(Br)cc1-c1nnc(SCC(=O)O)n1C1CC1.
What is the InChIKey of 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LWWYKPRFPAECCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-8-2-3-9(15)6-11(8)13-16-17-14(21-7-12(19)20)18(13)10-4-5-10/h2-3,6,10H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 368.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).