3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine

C15H20N6OS2 — CID 35520303

IUPAC3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCCCc2nc(-c3cccs3)no2)n1N
InChIInChI=1S/C15H20N6OS2/c1-15(2,3)13-18-19-14(21(13)16)24-9-5-7-11-17-12(20-22-11)10-6-4-8-23-10/h4,6,8H,5,7,9,16H2,1-3H3
InChIKeyWKSRHRPNQWCIIM-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.13
Rot. Bonds6

About 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine

3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 35520303) has the molecular formula C15H20N6OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID35520303
Molecular FormulaC15H20N6OS2
Molecular Weight364.50 g/mol
Exact Mass364.11
IUPAC Name3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCCCc2nc(-c3cccs3)no2)n1N
InChIInChI=1S/C15H20N6OS2/c1-15(2,3)13-18-19-14(21(13)16)24-9-5-7-11-17-12(20-22-11)10-6-4-8-23-10/h4,6,8H,5,7,9,16H2,1-3H3
InChIKeyWKSRHRPNQWCIIM-UHFFFAOYSA-N
XLogP3.13
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-tert-butyl-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 37326413
5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 47016364
3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 55752579
5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 67070949
N-(2-thiophen-2-ylethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24562899
[1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]triazol-4-yl]methanamine
CID 62056013
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CID 28737412
5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 34655268
N-(2-amino-2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119625948
N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 18142504
4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanal
CID 130369057
4-propan-2-yl-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 63089919

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine (CID 35520303) is 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCCCc2nc(-c3cccs3)no2)n1N.
What is the InChIKey of 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is WKSRHRPNQWCIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS2/c1-15(2,3)13-18-19-14(21(13)16)24-9-5-7-11-17-12(20-22-11)10-6-4-8-23-10/h4,6,8H,5,7,9,16H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 364.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 35520303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).