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

C21H18N6O3S — CID 18776603

IUPAC2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H18N6O3S/c1-13(19-23-24-20(30-19)15-9-11-17(12-10-15)27(28)29)31-21-25-22-18(14-7-8-14)26(21)16-5-3-2-4-6-16/h2-6,9-14H,7-8H2,1H3
InChIKeyLJBAQUWFQDOSJC-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.96
Rot. Bonds7

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

2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 18776603) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID18776603
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H18N6O3S/c1-13(19-23-24-20(30-19)15-9-11-17(12-10-15)27(28)29)31-21-25-22-18(14-7-8-14)26(21)16-5-3-2-4-6-16/h2-6,9-14H,7-8H2,1H3
InChIKeyLJBAQUWFQDOSJC-UHFFFAOYSA-N
XLogP4.96
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 18776603) is 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CC(Sc1nnc(C2CC2)n1-c1ccccc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is LJBAQUWFQDOSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-13(19-23-24-20(30-19)15-9-11-17(12-10-15)27(28)29)31-21-25-22-18(14-7-8-14)26(21)16-5-3-2-4-6-16/h2-6,9-14H,7-8H2,1H3.
What are the key properties of 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 434.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 18776603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).