[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

C19H22N5OS2+ — CID 9331398

IUPAC[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(-c2nc(=S)n(C[NH+]3CCN(C(=O)c4cccs4)CC3)[nH]2)cc1
InChIInChI=1S/C19H21N5OS2/c1-14-4-6-15(7-5-14)17-20-19(26)24(21-17)13-22-8-10-23(11-9-22)18(25)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,21,26)/p+1
InChIKeyLCDFLNMPOZJVTG-UHFFFAOYSA-O
MW400.55 g/mol
LogP1.98
Rot. Bonds4

About [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 9331398) has the molecular formula C19H22N5OS2+ and a molecular weight of 400.55 g/mol. Its IUPAC name is [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID9331398
Molecular FormulaC19H22N5OS2+
Molecular Weight400.55 g/mol
Exact Mass400.13
IUPAC Name[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(-c2nc(=S)n(C[NH+]3CCN(C(=O)c4cccs4)CC3)[nH]2)cc1
InChIInChI=1S/C19H21N5OS2/c1-14-4-6-15(7-5-14)17-20-19(26)24(21-17)13-22-8-10-23(11-9-22)18(25)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,21,26)/p+1
InChIKeyLCDFLNMPOZJVTG-UHFFFAOYSA-O
XLogP1.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331101
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629
[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331213
[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331502
ethyl 1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7911137
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
(3aR,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331329
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331345
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9206828

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 9331398) is [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is Cc1ccc(-c2nc(=S)n(C[NH+]3CCN(C(=O)c4cccs4)CC3)[nH]2)cc1.
What is the InChIKey of [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is LCDFLNMPOZJVTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5OS2/c1-14-4-6-15(7-5-14)17-20-19(26)24(21-17)13-22-8-10-23(11-9-22)18(25)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,21,26)/p+1.
What are the key properties of [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 400.55 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9331398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).