(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C19H25ClN6OS — CID 93240469

IUPAC(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@@H](c1nnc(SCc2noc(C(C)(C)C)n2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C19H25ClN6OS/c1-12(25(5)6)16-22-23-18(26(16)14-9-7-13(20)8-10-14)28-11-15-21-17(27-24-15)19(2,3)4/h7-10,12H,11H2,1-6H3/t12-/m0/s1
InChIKeyHVLVPGKXHXERST-LBPRGKRZSA-N
MW420.97 g/mol
LogP4.52
Rot. Bonds6

About (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 93240469) has the molecular formula C19H25ClN6OS and a molecular weight of 420.97 g/mol. Its IUPAC name is (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID93240469
Molecular FormulaC19H25ClN6OS
Molecular Weight420.97 g/mol
Exact Mass420.15
IUPAC Name(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@@H](c1nnc(SCc2noc(C(C)(C)C)n2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C19H25ClN6OS/c1-12(25(5)6)16-22-23-18(26(16)14-9-7-13(20)8-10-14)28-11-15-21-17(27-24-15)19(2,3)4/h7-10,12H,11H2,1-6H3/t12-/m0/s1
InChIKeyHVLVPGKXHXERST-LBPRGKRZSA-N
XLogP4.52
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 93240469) is (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is C[C@@H](c1nnc(SCc2noc(C(C)(C)C)n2)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is HVLVPGKXHXERST-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25ClN6OS/c1-12(25(5)6)16-22-23-18(26(16)14-9-7-13(20)8-10-14)28-11-15-21-17(27-24-15)19(2,3)4/h7-10,12H,11H2,1-6H3/t12-/m0/s1.
What are the key properties of (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 420.97 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 93240469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).