benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium

C19H30N5OS+ — CID 9193023

IUPACbenzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
SMILESCC(C)Cn1c(N2CCOCC2)nn(C[NH+](C)Cc2ccccc2)c1=S
InChIInChI=1S/C19H29N5OS/c1-16(2)13-23-18(22-9-11-25-12-10-22)20-24(19(23)26)15-21(3)14-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3/p+1
InChIKeyGVNMRRRLEZOLSL-UHFFFAOYSA-O
MW376.55 g/mol
LogP1.58
Rot. Bonds7

About benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium

benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium (PubChem CID 9193023) has the molecular formula C19H30N5OS+ and a molecular weight of 376.55 g/mol. Its IUPAC name is benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
PubChem CID9193023
Molecular FormulaC19H30N5OS+
Molecular Weight376.55 g/mol
Exact Mass376.22
IUPAC Namebenzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
SMILESCC(C)Cn1c(N2CCOCC2)nn(C[NH+](C)Cc2ccccc2)c1=S
InChIInChI=1S/C19H29N5OS/c1-16(2)13-23-18(22-9-11-25-12-10-22)20-24(19(23)26)15-21(3)14-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3/p+1
InChIKeyGVNMRRRLEZOLSL-UHFFFAOYSA-O
XLogP1.58
TPSA39.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109136
4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109137
4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 47089136
4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 30140254
benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
CID 9184497
4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 9244494
4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60604449
4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55845814
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
CID 31131872
4-[(2S)-2-phenylpropyl]morpholine
CID 757569
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 60604434
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51210197

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
The IUPAC name of benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium (CID 9193023) is benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium.
What is the SMILES notation for benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
The canonical SMILES for benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium is CC(C)Cn1c(N2CCOCC2)nn(C[NH+](C)Cc2ccccc2)c1=S.
What is the InChIKey of benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
The InChIKey is GVNMRRRLEZOLSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N5OS/c1-16(2)13-23-18(22-9-11-25-12-10-22)20-24(19(23)26)15-21(3)14-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3/p+1.
What are the key properties of benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium has a molecular weight of 376.55 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium is sourced from PubChem (CID 9193023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).