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

C21H19N5OS — CID 38870378

IUPAC3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C21H19N5OS/c1-3-7-15(8-4-1)13-18-22-19(27-25-18)14-28-21-23-20(16-11-12-16)26(24-21)17-9-5-2-6-10-17/h1-10,16H,11-14H2
InChIKeyQHFHASVEQBRMAW-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.41
Rot. Bonds7

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

3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38870378) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38870378
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C21H19N5OS/c1-3-7-15(8-4-1)13-18-22-19(27-25-18)14-28-21-23-20(16-11-12-16)26(24-21)17-9-5-2-6-10-17/h1-10,16H,11-14H2
InChIKeyQHFHASVEQBRMAW-UHFFFAOYSA-N
XLogP4.41
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 86777534
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
CID 7420557
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9262379
5-cyclopropyl-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 60559001
3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38867066
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135766712
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37095987
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methylimidazo[1,2-a]pyridine
CID 4805210
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
CID 60558977
1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(furan-2-ylmethoxy)propan-2-ol
CID 51223111

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 38870378) is 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is c1ccc(Cc2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is QHFHASVEQBRMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-3-7-15(8-4-1)13-18-22-19(27-25-18)14-28-21-23-20(16-11-12-16)26(24-21)17-9-5-2-6-10-17/h1-10,16H,11-14H2.
What are the key properties of 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 389.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38870378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).