N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide

C22H16FN5O4 — CID 42809856

IUPACN-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
SMILESCOc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1
InChIInChI=1S/C22H16FN5O4/c1-32-22-25-20(18-10-2-3-11-19(18)23)27(26-22)16-8-5-7-15(13-16)24-21(29)14-6-4-9-17(12-14)28(30)31/h2-13H,1H3,(H,24,29)
InChIKeyYWGVBKFONDOBSG-UHFFFAOYSA-N
MW433.40 g/mol
LogP4.24
Rot. Bonds6

About N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide

N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 42809856) has the molecular formula C22H16FN5O4 and a molecular weight of 433.40 g/mol. Its IUPAC name is N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
PubChem CID42809856
Molecular FormulaC22H16FN5O4
Molecular Weight433.40 g/mol
Exact Mass433.12
IUPAC NameN-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
SMILESCOc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1
InChIInChI=1S/C22H16FN5O4/c1-32-22-25-20(18-10-2-3-11-19(18)23)27(26-22)16-8-5-7-15(13-16)24-21(29)14-6-4-9-17(12-14)28(30)31/h2-13H,1H3,(H,24,29)
InChIKeyYWGVBKFONDOBSG-UHFFFAOYSA-N
XLogP4.24
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide (CID 42809856) is N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide is COc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)n1.
What is the InChIKey of N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is YWGVBKFONDOBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4/c1-32-22-25-20(18-10-2-3-11-19(18)23)27(26-22)16-8-5-7-15(13-16)24-21(29)14-6-4-9-17(12-14)28(30)31/h2-13H,1H3,(H,24,29).
What are the key properties of N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide?
N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 433.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 42809856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).