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

C12H10FN5OS — CID 9416941

IUPAC3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ncc(-c3ccc(F)cc3)o2)n[nH]1
InChIInChI=1S/C12H10FN5OS/c13-8-3-1-7(2-4-8)9-5-15-10(19-9)6-20-12-16-11(14)17-18-12/h1-5H,6H2,(H3,14,16,17,18)
InChIKeyNOVRPTUPBFLLCY-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.47
Rot. Bonds4

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

3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 9416941) has the molecular formula C12H10FN5OS and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID9416941
Molecular FormulaC12H10FN5OS
Molecular Weight291.31 g/mol
Exact Mass291.06
IUPAC Name3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ncc(-c3ccc(F)cc3)o2)n[nH]1
InChIInChI=1S/C12H10FN5OS/c13-8-3-1-7(2-4-8)9-5-15-10(19-9)6-20-12-16-11(14)17-18-12/h1-5H,6H2,(H3,14,16,17,18)
InChIKeyNOVRPTUPBFLLCY-UHFFFAOYSA-N
XLogP2.47
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 9416941) is 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ncc(-c3ccc(F)cc3)o2)n[nH]1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NOVRPTUPBFLLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5OS/c13-8-3-1-7(2-4-8)9-5-15-10(19-9)6-20-12-16-11(14)17-18-12/h1-5H,6H2,(H3,14,16,17,18).
What are the key properties of 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 291.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 9416941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).