bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane

C52H72N24S4 — CID 162205319

IUPACbis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane
SMILESCC.CC.CC.CC.CCNc1nc(N)n(-c2nc3ccccc3s2)n1.CCNc1nc(N)n(-c2nc3ccccc3s2)n1.CCNc1nc(N)nn1-c1nc2ccccc2s1.CCNc1nc(N)nn1-c1nc2ccccc2s1
InChIInChI=1S/4C11H12N6S.4C2H6/c2*1-2-13-10-15-9(12)17(16-10)11-14-7-5-3-4-6-8(7)18-11;2*1-2-13-10-15-9(12)16-17(10)11-14-7-5-3-4-6-8(7)18-11;4*1-2/h4*3-6H,2H2,1H3,(H3,12,13,15,16);4*1-2H3
InChIKeyZSCOQWBMQSOBGO-UHFFFAOYSA-N
MW1161.58 g/mol
LogP11.67
Rot. Bonds12

About bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane

bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane (PubChem CID 162205319) has the molecular formula C52H72N24S4 and a molecular weight of 1161.58 g/mol. Its IUPAC name is bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane.

Molecular Properties

Compound Namebis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane
PubChem CID162205319
Molecular FormulaC52H72N24S4
Molecular Weight1161.58 g/mol
Exact Mass1160.53
IUPAC Namebis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane
SMILESCC.CC.CC.CC.CCNc1nc(N)n(-c2nc3ccccc3s2)n1.CCNc1nc(N)n(-c2nc3ccccc3s2)n1.CCNc1nc(N)nn1-c1nc2ccccc2s1.CCNc1nc(N)nn1-c1nc2ccccc2s1
InChIInChI=1S/4C11H12N6S.4C2H6/c2*1-2-13-10-15-9(12)17(16-10)11-14-7-5-3-4-6-8(7)18-11;2*1-2-13-10-15-9(12)16-17(10)11-14-7-5-3-4-6-8(7)18-11;4*1-2/h4*3-6H,2H2,1H3,(H3,12,13,15,16);4*1-2H3
InChIKeyZSCOQWBMQSOBGO-UHFFFAOYSA-N
XLogP11.67
TPSA326.60 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.58
LogP ≤ 511.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane?
The IUPAC name of bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane (CID 162205319) is bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane.
What is the SMILES notation for bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane?
The canonical SMILES for bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane is CC.CC.CC.CC.CCNc1nc(N)n(-c2nc3ccccc3s2)n1.CCNc1nc(N)n(-c2nc3ccccc3s2)n1.CCNc1nc(N)nn1-c1nc2ccccc2s1.CCNc1nc(N)nn1-c1nc2ccccc2s1.
What is the InChIKey of bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane?
The InChIKey is ZSCOQWBMQSOBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H12N6S.4C2H6/c2*1-2-13-10-15-9(12)17(16-10)11-14-7-5-3-4-6-8(7)18-11;2*1-2-13-10-15-9(12)16-17(10)11-14-7-5-3-4-6-8(7)18-11;4*1-2/h4*3-6H,2H2,1H3,(H3,12,13,15,16);4*1-2H3.
What are the key properties of bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane?
bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane has a molecular weight of 1161.58 g/mol, XLogP of 11.67, 12 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1,3-benzothiazol-2-yl)-3-N-ethyl-1,2,4-triazole-3,5-diamine);bis(1-(1,3-benzothiazol-2-yl)-5-N-ethyl-1,2,4-triazole-3,5-diamine);ethane is sourced from PubChem (CID 162205319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).