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

C18H13N5O4 — CID 1104243

IUPACN-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1
InChIInChI=1S/C18H13N5O4/c1-11-2-5-13(6-3-11)22-20-14-7-4-12(10-15(14)21-22)19-18(24)16-8-9-17(27-16)23(25)26/h2-10H,1H3,(H,19,24)
InChIKeyWMYFBYCAIDNCCY-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.48
Rot. Bonds4

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

N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide (PubChem CID 1104243) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
PubChem CID1104243
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1
InChIInChI=1S/C18H13N5O4/c1-11-2-5-13(6-3-11)22-20-14-7-4-12(10-15(14)21-22)19-18(24)16-8-9-17(27-16)23(25)26/h2-10H,1H3,(H,19,24)
InChIKeyWMYFBYCAIDNCCY-UHFFFAOYSA-N
XLogP3.48
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.48
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-[6-chloro-2-(4-methylphenyl)-2H-benzotriazol-5-yl]furan-2-carboxamide
CID 661545
3-Furan-2-yl-N-(2-p-tolyl-2H-benzotriazol-5-yl)-acrylamide
CID 782316
N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104245
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 1334100
Furan-2-carboxylic acid (2-phenyl-2H-benzotriazol-5-yl)-amide
CID 3126582
N-[2-(4-butylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 4584930
N-[6-Methyl-2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-YL]-5-phenylfuran-2-carboxamide
CID 15991067
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 738661
N-(2-phenylbenzotriazol-5-yl)-1-benzofuran-2-carboxamide
CID 2164520
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 2871912

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide (CID 1104243) is N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide is Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is WMYFBYCAIDNCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-11-2-5-13(6-3-11)22-20-14-7-4-12(10-15(14)21-22)19-18(24)16-8-9-17(27-16)23(25)26/h2-10H,1H3,(H,19,24).
What are the key properties of N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 363.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 1104243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).