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

C18H17N5O3 — CID 73058266

IUPAC5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc([N+](=O)[O-])c4)C3)n2)o1
InChIInChI=1S/C18H17N5O3/c1-12-5-6-17(26-12)16-10-19-21-18(20-16)22-8-7-14(11-22)13-3-2-4-15(9-13)23(24)25/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyIEBNBFRHAPRBMJ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.34
Rot. Bonds4

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

5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine (PubChem CID 73058266) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine
PubChem CID73058266
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc([N+](=O)[O-])c4)C3)n2)o1
InChIInChI=1S/C18H17N5O3/c1-12-5-6-17(26-12)16-10-19-21-18(20-16)22-8-7-14(11-22)13-3-2-4-15(9-13)23(24)25/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyIEBNBFRHAPRBMJ-UHFFFAOYSA-N
XLogP3.34
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.34
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 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine?
The IUPAC name of 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine (CID 73058266) is 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine?
The canonical SMILES for 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine is Cc1ccc(-c2cnnc(N3CCC(c4cccc([N+](=O)[O-])c4)C3)n2)o1.
What is the InChIKey of 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine?
The InChIKey is IEBNBFRHAPRBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12-5-6-17(26-12)16-10-19-21-18(20-16)22-8-7-14(11-22)13-3-2-4-15(9-13)23(24)25/h2-6,9-10,14H,7-8,11H2,1H3.
What are the key properties of 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine?
5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine has a molecular weight of 351.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine is sourced from PubChem (CID 73058266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).