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

C20H24N5OS2+ — CID 9331502

IUPAC[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(-n2c(C)nn(C[NH+]3CCN(C(=O)c4cccs4)CC3)c2=S)c1
InChIInChI=1S/C20H23N5OS2/c1-15-5-3-6-17(13-15)25-16(2)21-24(20(25)27)14-22-8-10-23(11-9-22)19(26)18-7-4-12-28-18/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyVOOIVDYEIZAMKV-UHFFFAOYSA-O
MW414.58 g/mol
LogP2.08
Rot. Bonds4

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

[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 9331502) has the molecular formula C20H24N5OS2+ and a molecular weight of 414.58 g/mol. Its IUPAC name is [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID9331502
Molecular FormulaC20H24N5OS2+
Molecular Weight414.58 g/mol
Exact Mass414.14
IUPAC Name[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc(-n2c(C)nn(C[NH+]3CCN(C(=O)c4cccs4)CC3)c2=S)c1
InChIInChI=1S/C20H23N5OS2/c1-15-5-3-6-17(13-15)25-16(2)21-24(20(25)27)14-22-8-10-23(11-9-22)19(26)18-7-4-12-28-18/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyVOOIVDYEIZAMKV-UHFFFAOYSA-O
XLogP2.08
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 30010182
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331398
[4-(3-methylphenyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25398339
[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331213
[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
(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
N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218497
[4-[5-(3-methylphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 3232247
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [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) is [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is Cc1cccc(-n2c(C)nn(C[NH+]3CCN(C(=O)c4cccs4)CC3)c2=S)c1.
What is the InChIKey of [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VOOIVDYEIZAMKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5OS2/c1-15-5-3-6-17(13-15)25-16(2)21-24(20(25)27)14-22-8-10-23(11-9-22)19(26)18-7-4-12-28-18/h3-7,12-13H,8-11,14H2,1-2H3/p+1.
What are the key properties of [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 414.58 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9331502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).