[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C22H28N5OS+ — CID 9323985

IUPAC[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCn1c(-c2ccccc2C)nn(C[NH+](C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C22H27N5OS/c1-5-26-20(19-9-7-6-8-16(19)2)24-27(22(26)29)15-25(4)14-17-10-12-18(13-11-17)21(28)23-3/h6-13H,5,14-15H2,1-4H3,(H,23,28)/p+1
InChIKeySEPLORRSHVLBHI-UHFFFAOYSA-O
MW410.57 g/mol
LogP2.44
Rot. Bonds7

About [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9323985) has the molecular formula C22H28N5OS+ and a molecular weight of 410.57 g/mol. Its IUPAC name is [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9323985
Molecular FormulaC22H28N5OS+
Molecular Weight410.57 g/mol
Exact Mass410.20
IUPAC Name[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCn1c(-c2ccccc2C)nn(C[NH+](C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C22H27N5OS/c1-5-26-20(19-9-7-6-8-16(19)2)24-27(22(26)29)15-25(4)14-17-10-12-18(13-11-17)21(28)23-3/h6-13H,5,14-15H2,1-4H3,(H,23,28)/p+1
InChIKeySEPLORRSHVLBHI-UHFFFAOYSA-O
XLogP2.44
TPSA56.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323255
[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323148
4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323214
4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 27393082
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]azanium
CID 9323287
(2-ethoxyphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124262
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124571
methyl-(3-methylbut-2-enyl)-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124553
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123948
4-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
CID 162636554

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9323985) is [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CCn1c(-c2ccccc2C)nn(C[NH+](C)Cc2ccc(C(=O)NC)cc2)c1=S.
What is the InChIKey of [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is SEPLORRSHVLBHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5OS/c1-5-26-20(19-9-7-6-8-16(19)2)24-27(22(26)29)15-25(4)14-17-10-12-18(13-11-17)21(28)23-3/h6-13H,5,14-15H2,1-4H3,(H,23,28)/p+1.
What are the key properties of [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 410.57 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9323985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).