[2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol

C11H9ClN4O2S — CID 50850432

IUPAC[2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol
SMILESOCc1ccc(-c2nn3c(CO)nnc3s2)cc1Cl
InChIInChI=1S/C11H9ClN4O2S/c12-8-3-6(1-2-7(8)4-17)10-15-16-9(5-18)13-14-11(16)19-10/h1-3,17-18H,4-5H2
InChIKeyUAULCDUNIBFJOT-UHFFFAOYSA-N
MW296.74 g/mol
LogP1.49
Rot. Bonds3

About [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol

[2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol (PubChem CID 50850432) has the molecular formula C11H9ClN4O2S and a molecular weight of 296.74 g/mol. Its IUPAC name is [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol
PubChem CID50850432
Molecular FormulaC11H9ClN4O2S
Molecular Weight296.74 g/mol
Exact Mass296.01
IUPAC Name[2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol
SMILESOCc1ccc(-c2nn3c(CO)nnc3s2)cc1Cl
InChIInChI=1S/C11H9ClN4O2S/c12-8-3-6(1-2-7(8)4-17)10-15-16-9(5-18)13-14-11(16)19-10/h1-3,17-18H,4-5H2
InChIKeyUAULCDUNIBFJOT-UHFFFAOYSA-N
XLogP1.49
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol?
The IUPAC name of [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol (CID 50850432) is [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol.
What is the SMILES notation for [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol?
The canonical SMILES for [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol is OCc1ccc(-c2nn3c(CO)nnc3s2)cc1Cl.
What is the InChIKey of [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol?
The InChIKey is UAULCDUNIBFJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S/c12-8-3-6(1-2-7(8)4-17)10-15-16-9(5-18)13-14-11(16)19-10/h1-3,17-18H,4-5H2.
What are the key properties of [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol?
[2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol has a molecular weight of 296.74 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-(hydroxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanol is sourced from PubChem (CID 50850432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).