4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

C14H14N6O3S — CID 52911857

IUPAC4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C14H14N6O3S/c1-9-16-8-12(20(21)22)19(9)6-7-24-14-18-17-13(23-14)10-2-4-11(15)5-3-10/h2-5,8H,6-7,15H2,1H3
InChIKeyPYBGXTPYWBYZHE-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.52
Rot. Bonds6

About 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 52911857) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID52911857
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Name4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C14H14N6O3S/c1-9-16-8-12(20(21)22)19(9)6-7-24-14-18-17-13(23-14)10-2-4-11(15)5-3-10/h2-5,8H,6-7,15H2,1H3
InChIKeyPYBGXTPYWBYZHE-UHFFFAOYSA-N
XLogP2.52
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (CID 52911857) is 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(N)cc2)o1.
What is the InChIKey of 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is PYBGXTPYWBYZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S/c1-9-16-8-12(20(21)22)19(9)6-7-24-14-18-17-13(23-14)10-2-4-11(15)5-3-10/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 346.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 52911857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).