3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C17H13ClN6OS — CID 84601566

IUPAC3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN6OS/c18-13-9-5-4-8-12(13)16-21-22-17(24(16)19)26-10-14-20-15(23-25-14)11-6-2-1-3-7-11/h1-9H,10,19H2
InChIKeyXZUXMKODAQIQMU-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.65
Rot. Bonds5

About 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 84601566) has the molecular formula C17H13ClN6OS and a molecular weight of 384.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID84601566
Molecular FormulaC17H13ClN6OS
Molecular Weight384.85 g/mol
Exact Mass384.06
IUPAC Name3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN6OS/c18-13-9-5-4-8-12(13)16-21-22-17(24(16)19)26-10-14-20-15(23-25-14)11-6-2-1-3-7-11/h1-9H,10,19H2
InChIKeyXZUXMKODAQIQMU-UHFFFAOYSA-N
XLogP3.65
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 84601566) is 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is XZUXMKODAQIQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6OS/c18-13-9-5-4-8-12(13)16-21-22-17(24(16)19)26-10-14-20-15(23-25-14)11-6-2-1-3-7-11/h1-9H,10,19H2.
What are the key properties of 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 384.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 84601566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).