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

C12H20N4O3S — CID 29075186

IUPAC2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCN1CCOCC1
InChIInChI=1S/C12H20N4O3S/c1-2-10-13-14-12(20-9-11(17)18)16(10)4-3-15-5-7-19-8-6-15/h2-9H2,1H3,(H,17,18)
InChIKeyWLNQVCKRDAFNAA-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.35
Rot. Bonds7

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

2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075186) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075186
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCN1CCOCC1
InChIInChI=1S/C12H20N4O3S/c1-2-10-13-14-12(20-9-11(17)18)16(10)4-3-15-5-7-19-8-6-15/h2-9H2,1H3,(H,17,18)
InChIKeyWLNQVCKRDAFNAA-UHFFFAOYSA-N
XLogP0.35
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-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-(4-Methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1089226
4-[2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 651784
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 656245
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 803118
4-{[4-methyl-5-(propylthio)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 2201244
CID 2998827
CID 2998827
2-(4-Methyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 1451285
2-(5-Isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 1451359
4-[2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;ethanedioic acid
CID 651785
Morpholine, 4-[[4-methyl-5-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]-
CID 5302754
2-[[5-Ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63826680
2-[[5-Methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63826852

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075186) is 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCN1CCOCC1.
What is the InChIKey of 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WLNQVCKRDAFNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-2-10-13-14-12(20-9-11(17)18)16(10)4-3-15-5-7-19-8-6-15/h2-9H2,1H3,(H,17,18).
What are the key properties of 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).