(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

C15H17Cl2N5S2 — CID 2036642

IUPAC(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
SMILESCC[C@H](C)[C@H](N)c1nnc2sc(SCc3ccc(Cl)c(Cl)c3)nn12
InChIInChI=1S/C15H17Cl2N5S2/c1-3-8(2)12(18)13-19-20-14-22(13)21-15(24-14)23-7-9-4-5-10(16)11(17)6-9/h4-6,8,12H,3,7,18H2,1-2H3/t8-,12-/m0/s1
InChIKeySIFQRIFJFHCAPL-UFBFGSQYSA-N
MW402.38 g/mol
LogP4.83
Rot. Bonds6

About (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

(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 (PubChem CID 2036642) has the molecular formula C15H17Cl2N5S2 and a molecular weight of 402.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2036642
Molecular FormulaC15H17Cl2N5S2
Molecular Weight402.38 g/mol
Exact Mass401.03
IUPAC Name(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
SMILESCC[C@H](C)[C@H](N)c1nnc2sc(SCc3ccc(Cl)c(Cl)c3)nn12
InChIInChI=1S/C15H17Cl2N5S2/c1-3-8(2)12(18)13-19-20-14-22(13)21-15(24-14)23-7-9-4-5-10(16)11(17)6-9/h4-6,8,12H,3,7,18H2,1-2H3/t8-,12-/m0/s1
InChIKeySIFQRIFJFHCAPL-UFBFGSQYSA-N
XLogP4.83
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
CID 4889607
[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium
CID 2040192
(1S,2S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 9079118
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-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
CID 4892051
(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171220910
5-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 27789001
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
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
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936283
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
CID 19716025

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](N)c1nnc2sc(SCc3ccc(Cl)c(Cl)c3)nn12.
What is the InChIKey of (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?
The InChIKey is SIFQRIFJFHCAPL-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H17Cl2N5S2/c1-3-8(2)12(18)13-19-20-14-22(13)21-15(24-14)23-7-9-4-5-10(16)11(17)6-9/h4-6,8,12H,3,7,18H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.38 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2036642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).