N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide

C20H20Cl2N4O2S — CID 55357850

IUPACN-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H20Cl2N4O2S/c1-11(29-19-25-24-17-15(22)9-13(21)10-26(17)19)16(27)12-5-7-14(8-6-12)23-18(28)20(2,3)4/h5-11H,1-4H3,(H,23,28)
InChIKeyYKXDEHOHPSHXHI-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.38
Rot. Bonds5

About N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide

N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 55357850) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
PubChem CID55357850
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC NameN-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H20Cl2N4O2S/c1-11(29-19-25-24-17-15(22)9-13(21)10-26(17)19)16(27)12-5-7-14(8-6-12)23-18(28)20(2,3)4/h5-11H,1-4H3,(H,23,28)
InChIKeyYKXDEHOHPSHXHI-UHFFFAOYSA-N
XLogP5.38
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide 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 N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide (CID 55357850) is N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide is CC(Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is YKXDEHOHPSHXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-11(29-19-25-24-17-15(22)9-13(21)10-26(17)19)16(27)12-5-7-14(8-6-12)23-18(28)20(2,3)4/h5-11H,1-4H3,(H,23,28).
What are the key properties of N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 451.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55357850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).