2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H15N3O2S2 — CID 61474640

IUPAC2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ccsc1
InChIInChI=1S/C12H15N3O2S2/c1-2-10-13-14-12(19-8-11(16)17)15(10)5-3-9-4-6-18-7-9/h4,6-7H,2-3,5,8H2,1H3,(H,16,17)
InChIKeyRDHJBKCCUSEUIE-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.32
Rot. Bonds7

About 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61474640) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61474640
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1ccsc1
InChIInChI=1S/C12H15N3O2S2/c1-2-10-13-14-12(19-8-11(16)17)15(10)5-3-9-4-6-18-7-9/h4,6-7H,2-3,5,8H2,1H3,(H,16,17)
InChIKeyRDHJBKCCUSEUIE-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391748
2-[[5-ethyl-4-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60914108
2-[[4-(2-methylpropyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393118
2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63240226
2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757732
2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80689371
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762955
2-[[4-(4-ethoxy-4-oxobutyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64580107
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61474640) is 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCc1ccsc1.
What is the InChIKey of 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RDHJBKCCUSEUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-2-10-13-14-12(19-8-11(16)17)15(10)5-3-9-4-6-18-7-9/h4,6-7H,2-3,5,8H2,1H3,(H,16,17).
What are the key properties of 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61474640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).