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

C11H20N5O2S+ — CID 9193325

IUPAC3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S
InChIInChI=1S/C11H19N5O2S/c1-14-10(3-2-9(12)17)13-16(11(14)19)8-15-4-6-18-7-5-15/h2-8H2,1H3,(H2,12,17)/p+1
InChIKeyUICSMWRCQMFPEW-UHFFFAOYSA-O
MW286.38 g/mol
LogP-1.76
Rot. Bonds5

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

3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9193325) has the molecular formula C11H20N5O2S+ and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9193325
Molecular FormulaC11H20N5O2S+
Molecular Weight286.38 g/mol
Exact Mass286.13
IUPAC Name3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S
InChIInChI=1S/C11H19N5O2S/c1-14-10(3-2-9(12)17)13-16(11(14)19)8-15-4-6-18-7-5-15/h2-8H2,1H3,(H2,12,17)/p+1
InChIKeyUICSMWRCQMFPEW-UHFFFAOYSA-O
XLogP-1.76
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-1.76
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-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9193325) is 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S.
What is the InChIKey of 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is UICSMWRCQMFPEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N5O2S/c1-14-10(3-2-9(12)17)13-16(11(14)19)8-15-4-6-18-7-5-15/h2-8H2,1H3,(H2,12,17)/p+1.
What are the key properties of 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 286.38 g/mol, XLogP of -1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9193325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).