2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole

C18H14N6O3S — CID 7715395

IUPAC2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H14N6O3S/c1-11(28-18-19-15(20-23-18)12-5-3-2-4-6-12)16-21-22-17(27-16)13-7-9-14(10-8-13)24(25)26/h2-11H,1H3,(H,19,20,23)/t11-/m0/s1
InChIKeyKNBHDTJLBUKZRA-NSHDSACASA-N
MW394.42 g/mol
LogP4.28
Rot. Bonds6

About 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole (PubChem CID 7715395) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
PubChem CID7715395
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H14N6O3S/c1-11(28-18-19-15(20-23-18)12-5-3-2-4-6-12)16-21-22-17(27-16)13-7-9-14(10-8-13)24(25)26/h2-11H,1H3,(H,19,20,23)/t11-/m0/s1
InChIKeyKNBHDTJLBUKZRA-NSHDSACASA-N
XLogP4.28
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807372
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-[(1R)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 25443051
2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 25443054
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406
2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 40633514
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 18776603

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole (CID 7715395) is 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole is C[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole?
The InChIKey is KNBHDTJLBUKZRA-NSHDSACASA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-11(28-18-19-15(20-23-18)12-5-3-2-4-6-12)16-21-22-17(27-16)13-7-9-14(10-8-13)24(25)26/h2-11H,1H3,(H,19,20,23)/t11-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole has a molecular weight of 394.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 7715395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).