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

C12H12BrN3O2S2 — CID 138538487

IUPAC2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-n2c(Br)nnc2SCC(=O)O)sc1C1CC1
InChIInChI=1S/C12H12BrN3O2S2/c1-6-4-8(20-10(6)7-2-3-7)16-11(13)14-15-12(16)19-5-9(17)18/h4,7H,2-3,5H2,1H3,(H,17,18)
InChIKeyNUHOSIAETUHGNQ-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.45
Rot. Bonds5

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

2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 138538487) has the molecular formula C12H12BrN3O2S2 and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID138538487
Molecular FormulaC12H12BrN3O2S2
Molecular Weight374.29 g/mol
Exact Mass372.96
IUPAC Name2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-n2c(Br)nnc2SCC(=O)O)sc1C1CC1
InChIInChI=1S/C12H12BrN3O2S2/c1-6-4-8(20-10(6)7-2-3-7)16-11(13)14-15-12(16)19-5-9(17)18/h4,7H,2-3,5H2,1H3,(H,17,18)
InChIKeyNUHOSIAETUHGNQ-UHFFFAOYSA-N
XLogP3.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane
CID 162139285
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
CID 131844925
CID 131844925
2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid;2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid;2-[[5-bromo-4-[3-(3,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[5-(3-fluorophenyl)-4-methylthiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-[3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 159594975
2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436380
2-[[4-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779884
2-[[5-bromo-4-[1-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 138538633
2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 130381855
2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50968932
2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392147
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 160535216

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 138538487) is 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(-n2c(Br)nnc2SCC(=O)O)sc1C1CC1.
What is the InChIKey of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NUHOSIAETUHGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S2/c1-6-4-8(20-10(6)7-2-3-7)16-11(13)14-15-12(16)19-5-9(17)18/h4,7H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 374.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 138538487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).