2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C16H20N6S3 — CID 30808000

IUPAC2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCc1nc(CN2CCN(Cn3[nH]c(-c4cccs4)nc3=S)CC2)cs1
InChIInChI=1S/C16H20N6S3/c1-12-17-13(10-25-12)9-20-4-6-21(7-5-20)11-22-16(23)18-15(19-22)14-3-2-8-24-14/h2-3,8,10H,4-7,9,11H2,1H3,(H,18,19,23)
InChIKeyKWRUEKHDKGDYOI-UHFFFAOYSA-N
MW392.58 g/mol
LogP3.21
Rot. Bonds5

About 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 30808000) has the molecular formula C16H20N6S3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID30808000
Molecular FormulaC16H20N6S3
Molecular Weight392.58 g/mol
Exact Mass392.09
IUPAC Name2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCc1nc(CN2CCN(Cn3[nH]c(-c4cccs4)nc3=S)CC2)cs1
InChIInChI=1S/C16H20N6S3/c1-12-17-13(10-25-12)9-20-4-6-21(7-5-20)11-22-16(23)18-15(19-22)14-3-2-8-24-14/h2-3,8,10H,4-7,9,11H2,1H3,(H,18,19,23)
InChIKeyKWRUEKHDKGDYOI-UHFFFAOYSA-N
XLogP3.21
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-{[2-(2-Thienyl)-1,3-thiazol-4-yl]methyl}thiomorpholine
CID 2813472
2-(4-Methylpiperazin-1-yl)-4-thiophen-2-yl-1,3-thiazole;hydrobromide
CID 16196337
4-methyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 2744111
2-(4-Methylpiperazin-1-yl)-4-thiophen-2-yl-1,3-thiazole
CID 2468150
N'-methyl-4-(thiophen-2-ylmethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 112067275
N'-methyl-4-(thiophen-2-ylmethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]piperazine-1-carboximidamide
CID 112067276
N-ethyl-4-(thiophen-2-ylmethyl)-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 112171890
N-ethyl-4-(thiophen-2-ylmethyl)-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboximidamide
CID 112171891
2-(4-Methylpiperazin-1-yl)-4-thiophen-2-yl-1,3-thiazole bromide
CID 53350902
4-[5-[3-(4-Methylpiperazin-1-yl)propyl]thiophen-2-yl]-1,3-thiazol-2-amine
CID 20154222
4-[5-(Piperidin-1-ylmethyl)thiophen-2-yl]-1,3-thiazol-2-amine
CID 20154229
2-[4-[5-(Piperidin-1-ylmethyl)thiophen-2-yl]-1,3-thiazol-2-yl]guanidine
CID 20154332

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 30808000) is 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is Cc1nc(CN2CCN(Cn3[nH]c(-c4cccs4)nc3=S)CC2)cs1.
What is the InChIKey of 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is KWRUEKHDKGDYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S3/c1-12-17-13(10-25-12)9-20-4-6-21(7-5-20)11-22-16(23)18-15(19-22)14-3-2-8-24-14/h2-3,8,10H,4-7,9,11H2,1H3,(H,18,19,23).
What are the key properties of 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 392.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 30808000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).