5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H16ClFN4OS — CID 110382466

IUPAC5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3c(F)cccc3Cl)N3CCCC3)c(O)n2n1
InChIInChI=1S/C16H16ClFN4OS/c1-9-19-16-22(20-9)15(23)14(24-16)13(21-7-2-3-8-21)12-10(17)5-4-6-11(12)18/h4-6,13,23H,2-3,7-8H2,1H3
InChIKeyIMELIOSJFWJBAZ-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.78
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 110382466) has the molecular formula C16H16ClFN4OS and a molecular weight of 366.85 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID110382466
Molecular FormulaC16H16ClFN4OS
Molecular Weight366.85 g/mol
Exact Mass366.07
IUPAC Name5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3c(F)cccc3Cl)N3CCCC3)c(O)n2n1
InChIInChI=1S/C16H16ClFN4OS/c1-9-19-16-22(20-9)15(23)14(24-16)13(21-7-2-3-8-21)12-10(17)5-4-6-11(12)18/h4-6,13,23H,2-3,7-8H2,1H3
InChIKeyIMELIOSJFWJBAZ-UHFFFAOYSA-N
XLogP3.78
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 110382466) is 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3c(F)cccc3Cl)N3CCCC3)c(O)n2n1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is IMELIOSJFWJBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4OS/c1-9-19-16-22(20-9)15(23)14(24-16)13(21-7-2-3-8-21)12-10(17)5-4-6-11(12)18/h4-6,13,23H,2-3,7-8H2,1H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 366.85 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 110382466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).