3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide

C19H16ClN5O2S — CID 9203977

IUPAC3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide
SMILESCCc1nnc2sc(-c3cccc(NC(=O)c4ccc(OC)c(Cl)c4)c3)nn12
InChIInChI=1S/C19H16ClN5O2S/c1-3-16-22-23-19-25(16)24-18(28-19)12-5-4-6-13(9-12)21-17(26)11-7-8-15(27-2)14(20)10-11/h4-10H,3H2,1-2H3,(H,21,26)
InChIKeyUBGVOYHPFZUXLT-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.33
Rot. Bonds5

About 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide

3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide (PubChem CID 9203977) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide
PubChem CID9203977
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide
SMILESCCc1nnc2sc(-c3cccc(NC(=O)c4ccc(OC)c(Cl)c4)c3)nn12
InChIInChI=1S/C19H16ClN5O2S/c1-3-16-22-23-19-25(16)24-18(28-19)12-5-4-6-13(9-12)21-17(26)11-7-8-15(27-2)14(20)10-11/h4-10H,3H2,1-2H3,(H,21,26)
InChIKeyUBGVOYHPFZUXLT-UHFFFAOYSA-N
XLogP4.33
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide (CID 9203977) is 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide is CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(OC)c(Cl)c4)c3)nn12.
What is the InChIKey of 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide?
The InChIKey is UBGVOYHPFZUXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-3-16-22-23-19-25(16)24-18(28-19)12-5-4-6-13(9-12)21-17(26)11-7-8-15(27-2)14(20)10-11/h4-10H,3H2,1-2H3,(H,21,26).
What are the key properties of 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide?
3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide has a molecular weight of 413.89 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 9203977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).