2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

C13H13N5OS — CID 110656576

IUPAC2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nc(SCc2nnc(Cc3ccccc3)o2)n[nH]1
InChIInChI=1S/C13H13N5OS/c1-9-14-13(18-15-9)20-8-12-17-16-11(19-12)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15,18)
InChIKeyFTJARSSTZAJKGH-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.38
Rot. Bonds5

About 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 110656576) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID110656576
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nc(SCc2nnc(Cc3ccccc3)o2)n[nH]1
InChIInChI=1S/C13H13N5OS/c1-9-14-13(18-15-9)20-8-12-17-16-11(19-12)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15,18)
InChIKeyFTJARSSTZAJKGH-UHFFFAOYSA-N
XLogP2.38
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 110656576) is 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1nc(SCc2nnc(Cc3ccccc3)o2)n[nH]1.
What is the InChIKey of 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is FTJARSSTZAJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-9-14-13(18-15-9)20-8-12-17-16-11(19-12)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15,18).
What are the key properties of 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 287.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 110656576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).