dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium

C13H27N5OS+2 — CID 7063396

IUPACdimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium
SMILESCC[C@@H](c1n[nH]c(=S)n1CC[NH+]1CCOCC1)[NH+](C)C
InChIInChI=1S/C13H25N5OS/c1-4-11(16(2)3)12-14-15-13(20)18(12)6-5-17-7-9-19-10-8-17/h11H,4-10H2,1-3H3,(H,15,20)/p+2/t11-/m0/s1
InChIKeyWGWFKINWKADQOB-NSHDSACASA-P
MW301.46 g/mol
LogP-1.55
Rot. Bonds6

About dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium

dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium (PubChem CID 7063396) has the molecular formula C13H27N5OS+2 and a molecular weight of 301.46 g/mol. Its IUPAC name is dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium
PubChem CID7063396
Molecular FormulaC13H27N5OS+2
Molecular Weight301.46 g/mol
Exact Mass301.19
IUPAC Namedimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium
SMILESCC[C@@H](c1n[nH]c(=S)n1CC[NH+]1CCOCC1)[NH+](C)C
InChIInChI=1S/C13H25N5OS/c1-4-11(16(2)3)12-14-15-13(20)18(12)6-5-17-7-9-19-10-8-17/h11H,4-10H2,1-3H3,(H,15,20)/p+2/t11-/m0/s1
InChIKeyWGWFKINWKADQOB-NSHDSACASA-P
XLogP-1.55
TPSA51.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium?
The IUPAC name of dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium (CID 7063396) is dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium.
What is the SMILES notation for dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium?
The canonical SMILES for dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium is CC[C@@H](c1n[nH]c(=S)n1CC[NH+]1CCOCC1)[NH+](C)C.
What is the InChIKey of dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium?
The InChIKey is WGWFKINWKADQOB-NSHDSACASA-P. The full InChI is InChI=1S/C13H25N5OS/c1-4-11(16(2)3)12-14-15-13(20)18(12)6-5-17-7-9-19-10-8-17/h11H,4-10H2,1-3H3,(H,15,20)/p+2/t11-/m0/s1.
What are the key properties of dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium?
dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium has a molecular weight of 301.46 g/mol, XLogP of -1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium is sourced from PubChem (CID 7063396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).