tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate

C19H24ClN5O2S2 — CID 4885911

IUPACtert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C19H24ClN5O2S2/c1-11(2)14(21-17(26)27-19(3,4)5)15-22-23-16-25(15)24-18(29-16)28-10-12-6-8-13(20)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,21,26)
InChIKeyMWELPVQWCVIULF-UHFFFAOYSA-N
MW454.02 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate

tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate (PubChem CID 4885911) has the molecular formula C19H24ClN5O2S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
PubChem CID4885911
Molecular FormulaC19H24ClN5O2S2
Molecular Weight454.02 g/mol
Exact Mass453.11
IUPAC Nametert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C19H24ClN5O2S2/c1-11(2)14(21-17(26)27-19(3,4)5)15-22-23-16-25(15)24-18(29-16)28-10-12-6-8-13(20)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,21,26)
InChIKeyMWELPVQWCVIULF-UHFFFAOYSA-N
XLogP5.35
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate
CID 51554719
tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate
CID 4891473
tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
CID 4892051
tert-butyl N-[1-[6-[(2,6-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-phenylethyl]carbamate
CID 4887451
tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate
CID 4890427
tert-butyl N-[3-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]butyl]carbamate
CID 4886970
(1S,2S)-1-[6-[(3,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
CID 2036642
tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
CID 51554705
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
N-[(2R)-butan-2-yl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2682416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate (CID 4885911) is tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCc3ccc(Cl)cc3)nn12.
What is the InChIKey of tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
The InChIKey is MWELPVQWCVIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S2/c1-11(2)14(21-17(26)27-19(3,4)5)15-22-23-16-25(15)24-18(29-16)28-10-12-6-8-13(20)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,21,26).
What are the key properties of tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate has a molecular weight of 454.02 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 4885911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).