N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C22H19N7O4S — CID 30862775

IUPACN-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nnc2C2CC2)c1
InChIInChI=1S/C22H19N7O4S/c1-13(30)23-16-3-2-4-18(11-16)28-20(14-5-6-14)25-27-22(28)34-12-19-24-26-21(33-19)15-7-9-17(10-8-15)29(31)32/h2-4,7-11,14H,5-6,12H2,1H3,(H,23,30)
InChIKeyJYTPJTZVBRLBDE-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.35
Rot. Bonds8

About N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 30862775) has the molecular formula C22H19N7O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID30862775
Molecular FormulaC22H19N7O4S
Molecular Weight477.51 g/mol
Exact Mass477.12
IUPAC NameN-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nnc2C2CC2)c1
InChIInChI=1S/C22H19N7O4S/c1-13(30)23-16-3-2-4-18(11-16)28-20(14-5-6-14)25-27-22(28)34-12-19-24-26-21(33-19)15-7-9-17(10-8-15)29(31)32/h2-4,7-11,14H,5-6,12H2,1H3,(H,23,30)
InChIKeyJYTPJTZVBRLBDE-UHFFFAOYSA-N
XLogP4.35
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 30862775) is N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is JYTPJTZVBRLBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S/c1-13(30)23-16-3-2-4-18(11-16)28-20(14-5-6-14)25-27-22(28)34-12-19-24-26-21(33-19)15-7-9-17(10-8-15)29(31)32/h2-4,7-11,14H,5-6,12H2,1H3,(H,23,30).
What are the key properties of N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 477.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 30862775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).