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

C9H14N4O3S — CID 9376648

IUPAC4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)N2CCOCC2)n[nH]c1=O
InChIInChI=1S/C9H14N4O3S/c1-12-8(15)10-11-9(12)17-6-7(14)13-2-4-16-5-3-13/h2-6H2,1H3,(H,10,15)
InChIKeyBBIQOGZNJQGOLC-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.94
Rot. Bonds3

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

4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 9376648) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID9376648
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)N2CCOCC2)n[nH]c1=O
InChIInChI=1S/C9H14N4O3S/c1-12-8(15)10-11-9(12)17-6-7(14)13-2-4-16-5-3-13/h2-6H2,1H3,(H,10,15)
InChIKeyBBIQOGZNJQGOLC-UHFFFAOYSA-N
XLogP-0.94
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 9376648) is 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one is Cn1c(SCC(=O)N2CCOCC2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is BBIQOGZNJQGOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-12-8(15)10-11-9(12)17-6-7(14)13-2-4-16-5-3-13/h2-6H2,1H3,(H,10,15).
What are the key properties of 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 258.30 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9376648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).