N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide

C17H10FN5O4 — CID 1139557

IUPACN-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H10FN5O4/c18-10-1-4-12(5-2-10)22-20-13-6-3-11(9-14(13)21-22)19-17(24)15-7-8-16(27-15)23(25)26/h1-9H,(H,19,24)
InChIKeyLRRVGERCOPIPKU-UHFFFAOYSA-N
MW367.30 g/mol
LogP3.31
Rot. Bonds4

About N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide (PubChem CID 1139557) has the molecular formula C17H10FN5O4 and a molecular weight of 367.30 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
PubChem CID1139557
Molecular FormulaC17H10FN5O4
Molecular Weight367.30 g/mol
Exact Mass367.07
IUPAC NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H10FN5O4/c18-10-1-4-12(5-2-10)22-20-13-6-3-11(9-14(13)21-22)19-17(24)15-7-8-16(27-15)23(25)26/h1-9H,(H,19,24)
InChIKeyLRRVGERCOPIPKU-UHFFFAOYSA-N
XLogP3.31
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 53.31
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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Related Compounds

N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
CID 3160952
5-bromo-N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)-2-furamide
CID 3236674
N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104245
Furan-2-carboxylic acid (2-phenyl-2H-benzotriazol-5-yl)-amide
CID 3126582
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 738661
5-bromo-N-[2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 1363275
5-(3-Nitrophenyl)furan-2-carboxylic acid (2-phenyl-2h-benzotriazol-5-yl)amide
CID 1110120
N-[2-(3-chlorophenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 711731
N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104244
N-[7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-yl]furan-2-carboxamide
CID 2971052
5-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
CID 15999185
N~2~-[2-(4-chlorophenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 24152005

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide (CID 1139557) is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is LRRVGERCOPIPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5O4/c18-10-1-4-12(5-2-10)22-20-13-6-3-11(9-14(13)21-22)19-17(24)15-7-8-16(27-15)23(25)26/h1-9H,(H,19,24).
What are the key properties of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 367.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 1139557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).