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

C18H15N5OS — CID 51100348

IUPAC2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CSc3ncn(-c4ccccc4)n3)o2)cc1
InChIInChI=1S/C18H15N5OS/c1-3-7-14(8-4-1)11-16-20-21-17(24-16)12-25-18-19-13-23(22-18)15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyNHMSFAUMVKFMDK-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.53
Rot. Bonds6

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

2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 51100348) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID51100348
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CSc3ncn(-c4ccccc4)n3)o2)cc1
InChIInChI=1S/C18H15N5OS/c1-3-7-14(8-4-1)11-16-20-21-17(24-16)12-25-18-19-13-23(22-18)15-9-5-2-6-10-15/h1-10,13H,11-12H2
InChIKeyNHMSFAUMVKFMDK-UHFFFAOYSA-N
XLogP3.53
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 51100348) is 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is c1ccc(Cc2nnc(CSc3ncn(-c4ccccc4)n3)o2)cc1.
What is the InChIKey of 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is NHMSFAUMVKFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-3-7-14(8-4-1)11-16-20-21-17(24-16)12-25-18-19-13-23(22-18)15-9-5-2-6-10-15/h1-10,13H,11-12H2.
What are the key properties of 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 349.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 51100348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).