methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C17H26N5OS+ — CID 9317871

IUPACmethyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1ccccc1-c1nn(C[NH+](C)CC(=O)NC(C)C)c(=S)n1C
InChIInChI=1S/C17H25N5OS/c1-12(2)18-15(23)10-20(4)11-22-17(24)21(5)16(19-22)14-9-7-6-8-13(14)3/h6-9,12H,10-11H2,1-5H3,(H,18,23)/p+1
InChIKeyUBPLYUSPPOPGSY-UHFFFAOYSA-O
MW348.50 g/mol
LogP0.92
Rot. Bonds6

About methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9317871) has the molecular formula C17H26N5OS+ and a molecular weight of 348.50 g/mol. Its IUPAC name is methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9317871
Molecular FormulaC17H26N5OS+
Molecular Weight348.50 g/mol
Exact Mass348.19
IUPAC Namemethyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1ccccc1-c1nn(C[NH+](C)CC(=O)NC(C)C)c(=S)n1C
InChIInChI=1S/C17H25N5OS/c1-12(2)18-15(23)10-20(4)11-22-17(24)21(5)16(19-22)14-9-7-6-8-13(14)3/h6-9,12H,10-11H2,1-5H3,(H,18,23)/p+1
InChIKeyUBPLYUSPPOPGSY-UHFFFAOYSA-O
XLogP0.92
TPSA56.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9317871) is methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is Cc1ccccc1-c1nn(C[NH+](C)CC(=O)NC(C)C)c(=S)n1C.
What is the InChIKey of methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is UBPLYUSPPOPGSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N5OS/c1-12(2)18-15(23)10-20(4)11-22-17(24)21(5)16(19-22)14-9-7-6-8-13(14)3/h6-9,12H,10-11H2,1-5H3,(H,18,23)/p+1.
What are the key properties of methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 348.50 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9317871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).