6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H13ClFN5S2 — CID 4892006

IUPAC6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(Cl)c1CSc1nn2c(C3CCCN3)nnc2s1
InChIInChI=1S/C14H13ClFN5S2/c15-9-3-1-4-10(16)8(9)7-22-14-20-21-12(11-5-2-6-17-11)18-19-13(21)23-14/h1,3-4,11,17H,2,5-7H2
InChIKeyOMSSUWNRKXHVHV-UHFFFAOYSA-N
MW369.88 g/mol
LogP3.70
Rot. Bonds4

About 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4892006) has the molecular formula C14H13ClFN5S2 and a molecular weight of 369.88 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4892006
Molecular FormulaC14H13ClFN5S2
Molecular Weight369.88 g/mol
Exact Mass369.03
IUPAC Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(Cl)c1CSc1nn2c(C3CCCN3)nnc2s1
InChIInChI=1S/C14H13ClFN5S2/c15-9-3-1-4-10(16)8(9)7-22-14-20-21-12(11-5-2-6-17-11)18-19-13(21)23-14/h1,3-4,11,17H,2,5-7H2
InChIKeyOMSSUWNRKXHVHV-UHFFFAOYSA-N
XLogP3.70
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile
CID 4972001
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 46516917
1-[6-[(2,6-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
CID 4886995
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536
3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61165389
tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
CID 4892359
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7532130
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119267731
(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
CID 36688554
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914918

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4892006) is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cccc(Cl)c1CSc1nn2c(C3CCCN3)nnc2s1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OMSSUWNRKXHVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5S2/c15-9-3-1-4-10(16)8(9)7-22-14-20-21-12(11-5-2-6-17-11)18-19-13(21)23-14/h1,3-4,11,17H,2,5-7H2.
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 369.88 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4892006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).