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

C20H26ClN5O2S2 — CID 4892051

IUPACtert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nnc2sc(SCc3cccc(Cl)c3)nn12
InChIInChI=1S/C20H26ClN5O2S2/c1-12(2)9-15(22-18(27)28-20(3,4)5)16-23-24-17-26(16)25-19(30-17)29-11-13-7-6-8-14(21)10-13/h6-8,10,12,15H,9,11H2,1-5H3,(H,22,27)
InChIKeyGXNIJQPMXNZHFB-UHFFFAOYSA-N
MW468.05 g/mol
LogP5.74
Rot. Bonds7

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

tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate (PubChem CID 4892051) has the molecular formula C20H26ClN5O2S2 and a molecular weight of 468.05 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
PubChem CID4892051
Molecular FormulaC20H26ClN5O2S2
Molecular Weight468.05 g/mol
Exact Mass467.12
IUPAC Nametert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nnc2sc(SCc3cccc(Cl)c3)nn12
InChIInChI=1S/C20H26ClN5O2S2/c1-12(2)9-15(22-18(27)28-20(3,4)5)16-23-24-17-26(16)25-19(30-17)29-11-13-7-6-8-14(21)10-13/h6-8,10,12,15H,9,11H2,1-5H3,(H,22,27)
InChIKeyGXNIJQPMXNZHFB-UHFFFAOYSA-N
XLogP5.74
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
CID 4885911
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-[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-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166164140
[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium
CID 2040192
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl N-[1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4885752
tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
CID 51554705
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-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)c1nnc2sc(SCc3cccc(Cl)c3)nn12.
What is the InChIKey of tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate?
The InChIKey is GXNIJQPMXNZHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S2/c1-12(2)9-15(22-18(27)28-20(3,4)5)16-23-24-17-26(16)25-19(30-17)29-11-13-7-6-8-14(21)10-13/h6-8,10,12,15H,9,11H2,1-5H3,(H,22,27).
What are the key properties of tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate?
tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate has a molecular weight of 468.05 g/mol, XLogP of 5.74, 7 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-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 4892051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).