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

C13H22N4O3S — CID 29075181

IUPAC2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CCN1CCOCC1
InChIInChI=1S/C13H22N4O3S/c1-10(2)12-14-15-13(21-9-11(18)19)17(12)4-3-16-5-7-20-8-6-16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyWHXBMTRZIGGBJA-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.91
Rot. Bonds7

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

2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075181) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075181
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CCN1CCOCC1
InChIInChI=1S/C13H22N4O3S/c1-10(2)12-14-15-13(21-9-11(18)19)17(12)4-3-16-5-7-20-8-6-16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyWHXBMTRZIGGBJA-UHFFFAOYSA-N
XLogP0.91
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075181) is 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1CCN1CCOCC1.
What is the InChIKey of 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WHXBMTRZIGGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10(2)12-14-15-13(21-9-11(18)19)17(12)4-3-16-5-7-20-8-6-16/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).