2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H14ClN3O2S2 — CID 115392325

IUPAC2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1-c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-12(2,3)16-10(7-4-5-8(13)20-7)14-15-11(16)19-6-9(17)18/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyIHRPFILRIVBWHU-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.59
Rot. Bonds4

About 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392325) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392325
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC Name2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1-c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-12(2,3)16-10(7-4-5-8(13)20-7)14-15-11(16)19-6-9(17)18/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyIHRPFILRIVBWHU-UHFFFAOYSA-N
XLogP3.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392324
2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392318
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393174
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391979
2-[[4-tert-butyl-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020872
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392382
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[6-(5-chlorothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 56665623

Frequently Asked Questions

What is the IUPAC name of 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392325) is 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)n1c(SCC(=O)O)nnc1-c1ccc(Cl)s1.
What is the InChIKey of 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IHRPFILRIVBWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S2/c1-12(2,3)16-10(7-4-5-8(13)20-7)14-15-11(16)19-6-9(17)18/h4-5H,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 331.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).