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

C13H17N3O2S2 — CID 115391979

IUPAC2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-c2nnc(SCC(=O)O)n2C(C)C)s1
InChIInChI=1S/C13H17N3O2S2/c1-4-9-5-6-10(20-9)12-14-15-13(16(12)8(2)3)19-7-11(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyKNXLPBJMCZQKOX-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.33
Rot. Bonds6

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

2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391979) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391979
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-c2nnc(SCC(=O)O)n2C(C)C)s1
InChIInChI=1S/C13H17N3O2S2/c1-4-9-5-6-10(20-9)12-14-15-13(16(12)8(2)3)19-7-11(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyKNXLPBJMCZQKOX-UHFFFAOYSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(4,5-dimethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391968
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[4-propan-2-yl-5-(thiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391931
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391965
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104639094
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392019
2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393174
2-[[5-(2-fluoro-4-hydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136751676

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391979) is 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1ccc(-c2nnc(SCC(=O)O)n2C(C)C)s1.
What is the InChIKey of 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KNXLPBJMCZQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-4-9-5-6-10(20-9)12-14-15-13(16(12)8(2)3)19-7-11(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 311.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).