3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

C13H20N4O4S — CID 9375991

IUPAC3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C13H20N4O4S/c18-11(16-3-6-20-7-4-16)9-22-13-15-14-12(19)17(13)8-10-2-1-5-21-10/h10H,1-9H2,(H,14,19)/t10-/m0/s1
InChIKeySPMOQBSABRHVAM-JTQLQIEISA-N
MW328.39 g/mol
LogP-0.30
Rot. Bonds5

About 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 9375991) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID9375991
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C13H20N4O4S/c18-11(16-3-6-20-7-4-16)9-22-13-15-14-12(19)17(13)8-10-2-1-5-21-10/h10H,1-9H2,(H,14,19)/t10-/m0/s1
InChIKeySPMOQBSABRHVAM-JTQLQIEISA-N
XLogP-0.30
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 9375991) is 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)N1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SPMOQBSABRHVAM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O4S/c18-11(16-3-6-20-7-4-16)9-22-13-15-14-12(19)17(13)8-10-2-1-5-21-10/h10H,1-9H2,(H,14,19)/t10-/m0/s1.
What are the key properties of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 328.39 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9375991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).