3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H15F2N5S2 — CID 71708542

IUPAC3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nc(C(C)C)c(-c2nn3c(Cc4cc(F)cc(F)c4)nnc3s2)s1
InChIInChI=1S/C17H15F2N5S2/c1-8(2)14-15(25-9(3)20-14)16-23-24-13(21-22-17(24)26-16)6-10-4-11(18)7-12(19)5-10/h4-5,7-8H,6H2,1-3H3
InChIKeyOAYULQZARIYYNZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.61
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71708542) has the molecular formula C17H15F2N5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71708542
Molecular FormulaC17H15F2N5S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nc(C(C)C)c(-c2nn3c(Cc4cc(F)cc(F)c4)nnc3s2)s1
InChIInChI=1S/C17H15F2N5S2/c1-8(2)14-15(25-9(3)20-14)16-23-24-13(21-22-17(24)26-16)6-10-4-11(18)7-12(19)5-10/h4-5,7-8H,6H2,1-3H3
InChIKeyOAYULQZARIYYNZ-UHFFFAOYSA-N
XLogP4.61
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71708542) is 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nc(C(C)C)c(-c2nn3c(Cc4cc(F)cc(F)c4)nnc3s2)s1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OAYULQZARIYYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5S2/c1-8(2)14-15(25-9(3)20-14)16-23-24-13(21-22-17(24)26-16)6-10-4-11(18)7-12(19)5-10/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 391.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71708542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).