N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

C24H16FN5O4 — CID 17111189

IUPACN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C24H16FN5O4/c1-14-11-20-21(28-29(27-20)17-7-5-16(25)6-8-17)13-19(14)26-24(31)23-10-9-22(34-23)15-3-2-4-18(12-15)30(32)33/h2-13H,1H3,(H,26,31)
InChIKeyAOMMHYUTSDYWFO-UHFFFAOYSA-N
MW457.42 g/mol
LogP5.29
Rot. Bonds5

About N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 17111189) has the molecular formula C24H16FN5O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID17111189
Molecular FormulaC24H16FN5O4
Molecular Weight457.42 g/mol
Exact Mass457.12
IUPAC NameN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C24H16FN5O4/c1-14-11-20-21(28-29(27-20)17-7-5-16(25)6-8-17)13-19(14)26-24(31)23-10-9-22(34-23)15-3-2-4-18(12-15)30(32)33/h2-13H,1H3,(H,26,31)
InChIKeyAOMMHYUTSDYWFO-UHFFFAOYSA-N
XLogP5.29
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.29
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-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 17111189) is N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is AOMMHYUTSDYWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O4/c1-14-11-20-21(28-29(27-20)17-7-5-16(25)6-8-17)13-19(14)26-24(31)23-10-9-22(34-23)15-3-2-4-18(12-15)30(32)33/h2-13H,1H3,(H,26,31).
What are the key properties of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17111189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).