2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole

C19H12ClF5N4S2 — CID 169045075

IUPAC2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)c1nnc(-c2nn(CC(F)(F)F)c3c(Cl)cc(SCc4ccccc4)cc23)s1
InChIInChI=1S/C19H12ClF5N4S2/c20-13-7-11(30-8-10-4-2-1-3-5-10)6-12-14(17-26-27-18(31-17)16(21)22)28-29(15(12)13)9-19(23,24)25/h1-7,16H,8-9H2
InChIKeyZPWUXNHFEUNPSO-UHFFFAOYSA-N
MW490.91 g/mol
LogP7.00
Rot. Bonds6

About 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole

2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole (PubChem CID 169045075) has the molecular formula C19H12ClF5N4S2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
PubChem CID169045075
Molecular FormulaC19H12ClF5N4S2
Molecular Weight490.91 g/mol
Exact Mass490.01
IUPAC Name2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)c1nnc(-c2nn(CC(F)(F)F)c3c(Cl)cc(SCc4ccccc4)cc23)s1
InChIInChI=1S/C19H12ClF5N4S2/c20-13-7-11(30-8-10-4-2-1-3-5-10)6-12-14(17-26-27-18(31-17)16(21)22)28-29(15(12)13)9-19(23,24)25/h1-7,16H,8-9H2
InChIKeyZPWUXNHFEUNPSO-UHFFFAOYSA-N
XLogP7.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169044958
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
methyl 3-[[7-chloro-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2H-indazol-5-yl]sulfanyl]propanoate
CID 169044861
1-benzylsulfanyl-4-(difluoromethyl)benzene
CID 139404408
2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole
CID 178144589
2-benzylsulfanyl-5-chloro-4-(trifluoromethyl)pyridine
CID 146421733
6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane
CID 177049442
5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 169045015
5-benzylsulfanyl-2-chloro-4-fluoropyridine
CID 171096656

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole (CID 169045075) is 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole is FC(F)c1nnc(-c2nn(CC(F)(F)F)c3c(Cl)cc(SCc4ccccc4)cc23)s1.
What is the InChIKey of 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?
The InChIKey is ZPWUXNHFEUNPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N4S2/c20-13-7-11(30-8-10-4-2-1-3-5-10)6-12-14(17-26-27-18(31-17)16(21)22)28-29(15(12)13)9-19(23,24)25/h1-7,16H,8-9H2.
What are the key properties of 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?
2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole has a molecular weight of 490.91 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 169045075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).