3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C12H22N5O2S+ — CID 9193337

IUPAC3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S
InChIInChI=1S/C12H21N5O2S/c1-2-16-11(4-3-10(13)18)14-17(12(16)20)9-15-5-7-19-8-6-15/h2-9H2,1H3,(H2,13,18)/p+1
InChIKeyWTIBIWFIOQPKAT-UHFFFAOYSA-O
MW300.41 g/mol
LogP-1.28
Rot. Bonds6

About 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9193337) has the molecular formula C12H22N5O2S+ and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9193337
Molecular FormulaC12H22N5O2S+
Molecular Weight300.41 g/mol
Exact Mass300.15
IUPAC Name3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S
InChIInChI=1S/C12H21N5O2S/c1-2-16-11(4-3-10(13)18)14-17(12(16)20)9-15-5-7-19-8-6-15/h2-9H2,1H3,(H2,13,18)/p+1
InChIKeyWTIBIWFIOQPKAT-UHFFFAOYSA-O
XLogP-1.28
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9193337) is 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CCn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S.
What is the InChIKey of 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is WTIBIWFIOQPKAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N5O2S/c1-2-16-11(4-3-10(13)18)14-17(12(16)20)9-15-5-7-19-8-6-15/h2-9H2,1H3,(H2,13,18)/p+1.
What are the key properties of 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 300.41 g/mol, XLogP of -1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9193337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).