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

C11H18N4O2S2 — CID 43645753

IUPAC2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1N(C)C1CCSC1
InChIInChI=1S/C11H18N4O2S2/c1-3-15-10(14(2)8-4-5-18-6-8)12-13-11(15)19-7-9(16)17/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyLNGAZAXSTOPDKI-UHFFFAOYSA-N
MW302.43 g/mol
LogP1.42
Rot. Bonds6

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

2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43645753) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43645753
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1N(C)C1CCSC1
InChIInChI=1S/C11H18N4O2S2/c1-3-15-10(14(2)8-4-5-18-6-8)12-13-11(15)19-7-9(16)17/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyLNGAZAXSTOPDKI-UHFFFAOYSA-N
XLogP1.42
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[5-[cyclohexyl(methyl)amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645902
2-[[5-[cyclopentyl(methyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646021
2-[[4-ethyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646056
2-[[4-ethyl-5-[methyl(2-methylpropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646028
2-[[4-ethyl-5-[methyl(2-methylsulfanylethyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 112663357
2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107297076
2-[[5-[cyclopropyl(methyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645994
2-[[4-ethyl-5-[ethyl(propan-2-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646012
2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107298393
2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61446734
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103064922

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43645753) is 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1N(C)C1CCSC1.
What is the InChIKey of 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LNGAZAXSTOPDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-3-15-10(14(2)8-4-5-18-6-8)12-13-11(15)19-7-9(16)17/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 302.43 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43645753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).