2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H14BrN3O2S2 — CID 115393174

IUPAC2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1-c1ccc(Br)s1
InChIInChI=1S/C12H14BrN3O2S2/c1-7(2)5-16-11(8-3-4-9(13)20-8)14-15-12(16)19-6-10(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyQGOSMJDOLFQCCR-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.60
Rot. Bonds6

About 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115393174) has the molecular formula C12H14BrN3O2S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115393174
Molecular FormulaC12H14BrN3O2S2
Molecular Weight376.30 g/mol
Exact Mass374.97
IUPAC Name2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1-c1ccc(Br)s1
InChIInChI=1S/C12H14BrN3O2S2/c1-7(2)5-16-11(8-3-4-9(13)20-8)14-15-12(16)19-6-10(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyQGOSMJDOLFQCCR-UHFFFAOYSA-N
XLogP3.60
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393130
2-[[5-(3-methylfuran-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393135
2-[[4-(2-methylpropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393237
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391979
2-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-[[4-(2-methylpropyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393118
2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392325
2-[[5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393115
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100459
2-[[5-amino-4-[2-(5-bromothiophen-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114139711

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115393174) is 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cn1c(SCC(=O)O)nnc1-c1ccc(Br)s1.
What is the InChIKey of 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QGOSMJDOLFQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S2/c1-7(2)5-16-11(8-3-4-9(13)20-8)14-15-12(16)19-6-10(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 376.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115393174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).