2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole

C17H11F3N4S2 — CID 169044958

IUPAC2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFc1cc(SCc2ccccc2)cc2c(-c3nnc(C(F)F)s3)[nH]nc12
InChIInChI=1S/C17H11F3N4S2/c18-12-7-10(25-8-9-4-2-1-3-5-9)6-11-13(12)21-22-14(11)16-23-24-17(26-16)15(19)20/h1-7,15H,8H2,(H,21,22)
InChIKeyLMDVEVOCTVQZMG-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.45
Rot. Bonds5

About 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole

2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole (PubChem CID 169044958) has the molecular formula C17H11F3N4S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
PubChem CID169044958
Molecular FormulaC17H11F3N4S2
Molecular Weight392.43 g/mol
Exact Mass392.04
IUPAC Name2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFc1cc(SCc2ccccc2)cc2c(-c3nnc(C(F)F)s3)[nH]nc12
InChIInChI=1S/C17H11F3N4S2/c18-12-7-10(25-8-9-4-2-1-3-5-9)6-11-13(12)21-22-14(11)16-23-24-17(26-16)15(19)20/h1-7,15H,8H2,(H,21,22)
InChIKeyLMDVEVOCTVQZMG-UHFFFAOYSA-N
XLogP5.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169044902
2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169045075
methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate
CID 169044861
2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169044827
2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169045030
2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169032028
1-benzylsulfanyl-4-(difluoromethyl)benzene
CID 139404408
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
CID 169044920
4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one
CID 121398729
5-benzylsulfanyl-2-chloro-4-fluoropyridine
CID 171096656
7-benzylsulfanyl-4-propan-2-yl-2H-phthalazin-1-one
CID 121398701
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide
CID 176620729

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole (CID 169044958) is 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole is Fc1cc(SCc2ccccc2)cc2c(-c3nnc(C(F)F)s3)[nH]nc12.
What is the InChIKey of 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The InChIKey is LMDVEVOCTVQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4S2/c18-12-7-10(25-8-9-4-2-1-3-5-9)6-11-13(12)21-22-14(11)16-23-24-17(26-16)15(19)20/h1-7,15H,8H2,(H,21,22).
What are the key properties of 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole has a molecular weight of 392.43 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 169044958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).