1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine

C15H17Cl2N5S2 — CID 4889607

IUPAC1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nnc2sc(SCc3ccc(Cl)cc3Cl)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)6-11(9)17/h4-6,8,12H,3,7,18H2,1-2H3
InChIKeyLOIGDZYFFPOSBV-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.83
Rot. Bonds6

About 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine

1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine (PubChem CID 4889607) has the molecular formula C15H17Cl2N5S2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
PubChem CID4889607
Molecular FormulaC15H17Cl2N5S2
Molecular Weight402.38 g/mol
Exact Mass401.03
IUPAC Name1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nnc2sc(SCc3ccc(Cl)cc3Cl)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)6-11(9)17/h4-6,8,12H,3,7,18H2,1-2H3
InChIKeyLOIGDZYFFPOSBV-UHFFFAOYSA-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 1-[6-[(2,4-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

(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
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-tert-butyl-7-[(2,4-dichlorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 45129586
5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium
CID 2038674
[(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 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
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 2212899
(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 937082
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 57475369
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 3327773

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine?
The IUPAC name of 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) is 1-[6-[(2,4-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 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1nnc2sc(SCc3ccc(Cl)cc3Cl)nn12.
What is the InChIKey of 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine?
The InChIKey is LOIGDZYFFPOSBV-UHFFFAOYSA-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)6-11(9)17/h4-6,8,12H,3,7,18H2,1-2H3.
What are the key properties of 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine?
1-[6-[(2,4-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 1-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 4889607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).