2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

C12H9Cl2N5OS — CID 110401568

IUPAC2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
SMILESO=C(NCCc1nn2cnnc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N5OS/c13-7-1-2-8(9(14)5-7)11(20)15-4-3-10-18-19-6-16-17-12(19)21-10/h1-2,5-6H,3-4H2,(H,15,20)
InChIKeyNKSNFYXLCUJFMU-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.47
Rot. Bonds4

About 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide (PubChem CID 110401568) has the molecular formula C12H9Cl2N5OS and a molecular weight of 342.21 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
PubChem CID110401568
Molecular FormulaC12H9Cl2N5OS
Molecular Weight342.21 g/mol
Exact Mass340.99
IUPAC Name2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
SMILESO=C(NCCc1nn2cnnc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N5OS/c13-7-1-2-8(9(14)5-7)11(20)15-4-3-10-18-19-6-16-17-12(19)21-10/h1-2,5-6H,3-4H2,(H,15,20)
InChIKeyNKSNFYXLCUJFMU-UHFFFAOYSA-N
XLogP2.47
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385692
4-phenyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110401561
4-methoxy-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110401518
3-(dimethylamino)-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110672955
2-(2-methylphenyl)-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide
CID 110672973
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2,2-diphenyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide
CID 110401523
3,4-difluoro-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401733
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962
2,4-dichloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
CID 110717146
2,4-dichloro-N-nonylbenzamide
CID 3596264
2,4-dichloro-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119509137

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide (CID 110401568) is 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide is O=C(NCCc1nn2cnnc2s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
The InChIKey is NKSNFYXLCUJFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5OS/c13-7-1-2-8(9(14)5-7)11(20)15-4-3-10-18-19-6-16-17-12(19)21-10/h1-2,5-6H,3-4H2,(H,15,20).
What are the key properties of 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide?
2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide has a molecular weight of 342.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide is sourced from PubChem (CID 110401568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).