5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol

C12H9ClN4OS — CID 136991501

IUPAC5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESOc1cc(Cl)ccc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H9ClN4OS/c13-7-3-4-8(9(18)5-7)11-16-17-10(6-1-2-6)14-15-12(17)19-11/h3-6,18H,1-2H2
InChIKeyKJSBRPXOXLZLTB-UHFFFAOYSA-N
MW292.75 g/mol
LogP3.09
Rot. Bonds2

About 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol

5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (PubChem CID 136991501) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.

Molecular Properties

Compound Name5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
PubChem CID136991501
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
SMILESOc1cc(Cl)ccc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H9ClN4OS/c13-7-3-4-8(9(18)5-7)11-16-17-10(6-1-2-6)14-15-12(17)19-11/h3-6,18H,1-2H2
InChIKeyKJSBRPXOXLZLTB-UHFFFAOYSA-N
XLogP3.09
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The IUPAC name of 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol (CID 136991501) is 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol.
What is the SMILES notation for 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The canonical SMILES for 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is Oc1cc(Cl)ccc1-c1nn2c(C3CC3)nnc2s1.
What is the InChIKey of 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
The InChIKey is KJSBRPXOXLZLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c13-7-3-4-8(9(18)5-7)11-16-17-10(6-1-2-6)14-15-12(17)19-11/h3-6,18H,1-2H2.
What are the key properties of 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol?
5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol has a molecular weight of 292.75 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol is sourced from PubChem (CID 136991501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).