5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C22H20F2N4OS — CID 18576333

IUPAC5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C22H20F2N4OS/c1-2-18-25-22-28(26-18)21(29)20(30-22)19(14-7-8-16(23)17(24)11-14)27-10-9-13-5-3-4-6-15(13)12-27/h3-8,11,19,29H,2,9-10,12H2,1H3
InChIKeyDDPKIHPWNBLTQI-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.48
Rot. Bonds4

About 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 18576333) has the molecular formula C22H20F2N4OS and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID18576333
Molecular FormulaC22H20F2N4OS
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Name5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C22H20F2N4OS/c1-2-18-25-22-28(26-18)21(29)20(30-22)19(14-7-8-16(23)17(24)11-14)27-10-9-13-5-3-4-6-15(13)12-27/h3-8,11,19,29H,2,9-10,12H2,1H3
InChIKeyDDPKIHPWNBLTQI-UHFFFAOYSA-N
XLogP4.48
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 18576333) is 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCc4ccccc4C3)c(O)n2n1.
What is the InChIKey of 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is DDPKIHPWNBLTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4OS/c1-2-18-25-22-28(26-18)21(29)20(30-22)19(14-7-8-16(23)17(24)11-14)27-10-9-13-5-3-4-6-15(13)12-27/h3-8,11,19,29H,2,9-10,12H2,1H3.
What are the key properties of 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 426.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 18576333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).