N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide

C19H15N5O4 — CID 1104245

IUPACN-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C
InChIInChI=1S/C19H15N5O4/c1-11-3-5-14(9-12(11)2)23-21-15-6-4-13(10-16(15)22-23)20-19(25)17-7-8-18(28-17)24(26)27/h3-10H,1-2H3,(H,20,25)
InChIKeyXRMOMNPBIOYPTI-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.79
Rot. Bonds4

About N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide

N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide (PubChem CID 1104245) has the molecular formula C19H15N5O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
PubChem CID1104245
Molecular FormulaC19H15N5O4
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC NameN-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C
InChIInChI=1S/C19H15N5O4/c1-11-3-5-14(9-12(11)2)23-21-15-6-4-13(10-16(15)22-23)20-19(25)17-7-8-18(28-17)24(26)27/h3-10H,1-2H3,(H,20,25)
InChIKeyXRMOMNPBIOYPTI-UHFFFAOYSA-N
XLogP3.79
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.79
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-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide (CID 1104245) is N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide is Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is XRMOMNPBIOYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4/c1-11-3-5-14(9-12(11)2)23-21-15-6-4-13(10-16(15)22-23)20-19(25)17-7-8-18(28-17)24(26)27/h3-10H,1-2H3,(H,20,25).
What are the key properties of N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide?
N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 377.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 1104245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).