2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole

C17H12F2N4S2 — CID 169032028

IUPAC2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)c1nnc(-n2ncc3ccc(SCc4ccccc4)cc32)s1
InChIInChI=1S/C17H12F2N4S2/c18-15(19)16-21-22-17(25-16)23-14-8-13(7-6-12(14)9-20-23)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyATTYXFUOVSZXRZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.11
Rot. Bonds5

About 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole

2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole (PubChem CID 169032028) has the molecular formula C17H12F2N4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
PubChem CID169032028
Molecular FormulaC17H12F2N4S2
Molecular Weight374.44 g/mol
Exact Mass374.05
IUPAC Name2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)c1nnc(-n2ncc3ccc(SCc4ccccc4)cc32)s1
InChIInChI=1S/C17H12F2N4S2/c18-15(19)16-21-22-17(25-16)23-14-8-13(7-6-12(14)9-20-23)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyATTYXFUOVSZXRZ-UHFFFAOYSA-N
XLogP5.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole (CID 169032028) is 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole is FC(F)c1nnc(-n2ncc3ccc(SCc4ccccc4)cc32)s1.
What is the InChIKey of 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The InChIKey is ATTYXFUOVSZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4S2/c18-15(19)16-21-22-17(25-16)23-14-8-13(7-6-12(14)9-20-23)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2.
What are the key properties of 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole has a molecular weight of 374.44 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 169032028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).