methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium

C20H23N6S2+ — CID 9322219

About methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium

methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (PubChem CID 9322219) has the molecular formula C20H23N6S2+ and a molecular weight of 411.58 g/mol. Its IUPAC name is methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
• PubChem CID: 9322219
• Molecular Formula: C20H23N6S2+
• Molecular Weight: 411.58 g/mol
• Exact Mass: 411.14
• IUPAC Name: methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
• SMILES: Cn1c(Cc2cccs2)nn(C[NH+](C)Cc2cnn(-c3ccccc3)c2)c1=S
• InChI: InChI=1S/C20H22N6S2/c1-23(13-16-12-21-25(14-16)17-7-4-3-5-8-17)15-26-20(27)24(2)19(22-26)11-18-9-6-10-28-18/h3-10,12,14H,11,13,15H2,1-2H3/p+1
• InChIKey: SKLHQISPXCURRS-UHFFFAOYSA-O
• XLogP: 2.46
• TPSA: 45.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.58
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

The IUPAC name of methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (CID 9322219) is methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.

What is the SMILES notation for methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

The canonical SMILES for methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is Cn1c(Cc2cccs2)nn(C[NH+](C)Cc2cnn(-c3ccccc3)c2)c1=S.

What is the InChIKey of methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

The InChIKey is SKLHQISPXCURRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N6S2/c1-23(13-16-12-21-25(14-16)17-7-4-3-5-8-17)15-26-20(27)24(2)19(22-26)11-18-9-6-10-28-18/h3-10,12,14H,11,13,15H2,1-2H3/p+1.

What are the key properties of methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium has a molecular weight of 411.58 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is sourced from PubChem (CID 9322219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).