3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine

C23H18ClN5O3 — CID 73054177

IUPAC3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(-c3cnnc(N4CCC(c5cccc(Cl)c5)C4)n3)o2)c1
InChIInChI=1S/C23H18ClN5O3/c24-18-5-1-3-15(11-18)17-9-10-28(14-17)23-26-20(13-25-27-23)22-8-7-21(32-22)16-4-2-6-19(12-16)29(30)31/h1-8,11-13,17H,9-10,14H2
InChIKeyPNCZXFRYZXZUAI-UHFFFAOYSA-N
MW447.88 g/mol
LogP5.35
Rot. Bonds5

About 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine

3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine (PubChem CID 73054177) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine
PubChem CID73054177
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Name3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(-c3cnnc(N4CCC(c5cccc(Cl)c5)C4)n3)o2)c1
InChIInChI=1S/C23H18ClN5O3/c24-18-5-1-3-15(11-18)17-9-10-28(14-17)23-26-20(13-25-27-23)22-8-7-21(32-22)16-4-2-6-19(12-16)29(30)31/h1-8,11-13,17H,9-10,14H2
InChIKeyPNCZXFRYZXZUAI-UHFFFAOYSA-N
XLogP5.35
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.88
LogP ≤ 55.35
H-Bond Donors ≤ 50
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 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine?
The IUPAC name of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine (CID 73054177) is 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine.
What is the SMILES notation for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine?
The canonical SMILES for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine is O=[N+]([O-])c1cccc(-c2ccc(-c3cnnc(N4CCC(c5cccc(Cl)c5)C4)n3)o2)c1.
What is the InChIKey of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine?
The InChIKey is PNCZXFRYZXZUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c24-18-5-1-3-15(11-18)17-9-10-28(14-17)23-26-20(13-25-27-23)22-8-7-21(32-22)16-4-2-6-19(12-16)29(30)31/h1-8,11-13,17H,9-10,14H2.
What are the key properties of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine?
3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine has a molecular weight of 447.88 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-(3-nitrophenyl)furan-2-yl]-1,2,4-triazine is sourced from PubChem (CID 73054177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).