3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole

C13H12N4OS — CID 712009

IUPAC3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1nnc(SCc2ccon2)n1-c1ccccc1
InChIInChI=1S/C13H12N4OS/c1-10-14-15-13(19-9-11-7-8-18-16-11)17(10)12-5-3-2-4-6-12/h2-8H,9H2,1H3
InChIKeyFQIXOWLJKILVDO-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.86
Rot. Bonds4

About 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole

3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 712009) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID712009
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1nnc(SCc2ccon2)n1-c1ccccc1
InChIInChI=1S/C13H12N4OS/c1-10-14-15-13(19-9-11-7-8-18-16-11)17(10)12-5-3-2-4-6-12/h2-8H,9H2,1H3
InChIKeyFQIXOWLJKILVDO-UHFFFAOYSA-N
XLogP2.86
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole (CID 712009) is 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole is Cc1nnc(SCc2ccon2)n1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is FQIXOWLJKILVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-10-14-15-13(19-9-11-7-8-18-16-11)17(10)12-5-3-2-4-6-12/h2-8H,9H2,1H3.
What are the key properties of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 272.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 712009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).