2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid

C14H22N4O4S — CID 42888108

IUPAC2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SCC(=O)N2CCOC(C)C2)n1CC(=O)O
InChIInChI=1S/C14H22N4O4S/c1-3-4-11-15-16-14(18(11)8-13(20)21)23-9-12(19)17-5-6-22-10(2)7-17/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyKKNVSEUGKGYRKX-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.65
Rot. Bonds7

About 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid

2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid (PubChem CID 42888108) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
PubChem CID42888108
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SCC(=O)N2CCOC(C)C2)n1CC(=O)O
InChIInChI=1S/C14H22N4O4S/c1-3-4-11-15-16-14(18(11)8-13(20)21)23-9-12(19)17-5-6-22-10(2)7-17/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyKKNVSEUGKGYRKX-UHFFFAOYSA-N
XLogP0.65
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55474328
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1451264
1-(2-methylmorpholin-4-yl)-2-[[5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24577406
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1451285
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55479793
4-methyl-3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 47134765
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 43037023
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 18130669
4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24576397
2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41351054
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675067

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid (CID 42888108) is 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid is CCCc1nnc(SCC(=O)N2CCOC(C)C2)n1CC(=O)O.
What is the InChIKey of 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is KKNVSEUGKGYRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-3-4-11-15-16-14(18(11)8-13(20)21)23-9-12(19)17-5-6-22-10(2)7-17/h10H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 342.42 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 42888108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).