N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

C21H15Cl2N5O5 — CID 19446417

About N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19446417) has the molecular formula C21H15Cl2N5O5 and a molecular weight of 488.29 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19446417
• Molecular Formula: C21H15Cl2N5O5
• Molecular Weight: 488.29 g/mol
• Exact Mass: 487.05
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C21H15Cl2N5O5/c22-15-7-5-13(9-16(15)23)10-27-12-24-21(26-27)25-20(29)19-8-6-14(33-19)11-32-18-4-2-1-3-17(18)28(30)31/h1-9,12H,10-11H2,(H,25,26,29)
• InChIKey: XVRMDXGYOOOSGP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 125.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.29
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19446417) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is XVRMDXGYOOOSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O5/c22-15-7-5-13(9-16(15)23)10-27-12-24-21(26-27)25-20(29)19-8-6-14(33-19)11-32-18-4-2-1-3-17(18)28(30)31/h1-9,12H,10-11H2,(H,25,26,29).

What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 488.29 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19446417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).