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

C12H11N5OS — CID 43213313

IUPAC3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cc(-c3ccccc3)no2)n[nH]1
InChIInChI=1S/C12H11N5OS/c13-11-14-12(16-15-11)19-7-9-6-10(17-18-9)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16)
InChIKeyDWFSRWHYJHDIFJ-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.33
Rot. Bonds4

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

3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 43213313) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID43213313
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cc(-c3ccccc3)no2)n[nH]1
InChIInChI=1S/C12H11N5OS/c13-11-14-12(16-15-11)19-7-9-6-10(17-18-9)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16)
InChIKeyDWFSRWHYJHDIFJ-UHFFFAOYSA-N
XLogP2.33
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 43213313) is 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2cc(-c3ccccc3)no2)n[nH]1.
What is the InChIKey of 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DWFSRWHYJHDIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c13-11-14-12(16-15-11)19-7-9-6-10(17-18-9)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16).
What are the key properties of 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 273.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 43213313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).