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

C12H20N4O4S — CID 9375808

IUPAC4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCC(=O)N2CCOCC2)n[nH]c1=O
InChIInChI=1S/C12H20N4O4S/c1-19-6-2-3-16-11(18)13-14-12(16)21-9-10(17)15-4-7-20-8-5-15/h2-9H2,1H3,(H,13,18)
InChIKeyBEZBSUFVFBDIPL-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.44
Rot. Bonds7

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

4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 9375808) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID9375808
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCC(=O)N2CCOCC2)n[nH]c1=O
InChIInChI=1S/C12H20N4O4S/c1-19-6-2-3-16-11(18)13-14-12(16)21-9-10(17)15-4-7-20-8-5-15/h2-9H2,1H3,(H,13,18)
InChIKeyBEZBSUFVFBDIPL-UHFFFAOYSA-N
XLogP-0.44
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 9375808) is 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one is COCCCn1c(SCC(=O)N2CCOCC2)n[nH]c1=O.
What is the InChIKey of 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is BEZBSUFVFBDIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-19-6-2-3-16-11(18)13-14-12(16)21-9-10(17)15-4-7-20-8-5-15/h2-9H2,1H3,(H,13,18).
What are the key properties of 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 316.38 g/mol, XLogP of -0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9375808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).