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

C8H7BrN4O2S2 — CID 55238398

IUPAC2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1sccc1Br
InChIInChI=1S/C8H7BrN4O2S2/c9-4-1-2-16-6(4)7-11-12-8(13(7)10)17-3-5(14)15/h1-2H,3,10H2,(H,14,15)
InChIKeyYNFLYAONDQCUHB-UHFFFAOYSA-N
MW335.21 g/mol
LogP1.66
Rot. Bonds4

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

2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55238398) has the molecular formula C8H7BrN4O2S2 and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55238398
Molecular FormulaC8H7BrN4O2S2
Molecular Weight335.21 g/mol
Exact Mass333.92
IUPAC Name2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1sccc1Br
InChIInChI=1S/C8H7BrN4O2S2/c9-4-1-2-16-6(4)7-11-12-8(13(7)10)17-3-5(14)15/h1-2H,3,10H2,(H,14,15)
InChIKeyYNFLYAONDQCUHB-UHFFFAOYSA-N
XLogP1.66
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070983
2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79217739
2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
2-(3-bromothiophen-2-yl)sulfanylacetic acid
CID 19900755
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
2-[[4-amino-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071005
2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392950
2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65098957
2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393130
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55238398) is 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nn1c(SCC(=O)O)nnc1-c1sccc1Br.
What is the InChIKey of 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YNFLYAONDQCUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O2S2/c9-4-1-2-16-6(4)7-11-12-8(13(7)10)17-3-5(14)15/h1-2H,3,10H2,(H,14,15).
What are the key properties of 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 335.21 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55238398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).