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

C11H17N3O2S2 — CID 107297076

IUPAC2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CC1CCSC1
InChIInChI=1S/C11H17N3O2S2/c1-2-9-12-13-11(18-7-10(15)16)14(9)5-8-3-4-17-6-8/h8H,2-7H2,1H3,(H,15,16)
InChIKeyCJJURULSHHGGSG-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.77
Rot. Bonds6

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

2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107297076) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107297076
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CC1CCSC1
InChIInChI=1S/C11H17N3O2S2/c1-2-9-12-13-11(18-7-10(15)16)14(9)5-8-3-4-17-6-8/h8H,2-7H2,1H3,(H,15,16)
InChIKeyCJJURULSHHGGSG-UHFFFAOYSA-N
XLogP1.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107298393
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[5-ethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60855449
2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645753
2-[3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 107297120
2-[[5-(hydroxymethyl)-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103063653
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297122
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
2-[[5-ethyl-4-(3-ethyl-2-methylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64916827

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107297076) is 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CC1CCSC1.
What is the InChIKey of 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CJJURULSHHGGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-2-9-12-13-11(18-7-10(15)16)14(9)5-8-3-4-17-6-8/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 287.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107297076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).