3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine

C11H10ClN5OS — CID 42569340

IUPAC3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine
SMILESCOc1ccc(Cl)cc1-c1nnc2n1N=C(N)CS2
InChIInChI=1S/C11H10ClN5OS/c1-18-8-3-2-6(12)4-7(8)10-14-15-11-17(10)16-9(13)5-19-11/h2-4H,5H2,1H3,(H2,13,16)
InChIKeyAUKKRCHNGKHUFQ-UHFFFAOYSA-N
MW295.76 g/mol
LogP1.83
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine

3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine (PubChem CID 42569340) has the molecular formula C11H10ClN5OS and a molecular weight of 295.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine
PubChem CID42569340
Molecular FormulaC11H10ClN5OS
Molecular Weight295.76 g/mol
Exact Mass295.03
IUPAC Name3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine
SMILESCOc1ccc(Cl)cc1-c1nnc2n1N=C(N)CS2
InChIInChI=1S/C11H10ClN5OS/c1-18-8-3-2-6(12)4-7(8)10-14-15-11-17(10)16-9(13)5-19-11/h2-4H,5H2,1H3,(H2,13,16)
InChIKeyAUKKRCHNGKHUFQ-UHFFFAOYSA-N
XLogP1.83
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine (CID 42569340) is 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine is COc1ccc(Cl)cc1-c1nnc2n1N=C(N)CS2.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine?
The InChIKey is AUKKRCHNGKHUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c1-18-8-3-2-6(12)4-7(8)10-14-15-11-17(10)16-9(13)5-19-11/h2-4H,5H2,1H3,(H2,13,16).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine?
3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine has a molecular weight of 295.76 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine is sourced from PubChem (CID 42569340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).