3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide

C19H16FN5O3 — CID 167989713

IUPAC3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)C1CC(c2cccc(F)c2)C1
InChIInChI=1S/C19H16FN5O3/c20-15-5-1-3-11(9-15)13-7-14(8-13)18(26)22-19-21-17(23-24-19)12-4-2-6-16(10-12)25(27)28/h1-6,9-10,13-14H,7-8H2,(H2,21,22,23,24,26)
InChIKeySMHRQNIMRNUQAS-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.65
Rot. Bonds5

About 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide

3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide (PubChem CID 167989713) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide
PubChem CID167989713
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)C1CC(c2cccc(F)c2)C1
InChIInChI=1S/C19H16FN5O3/c20-15-5-1-3-11(9-15)13-7-14(8-13)18(26)22-19-21-17(23-24-19)12-4-2-6-16(10-12)25(27)28/h1-6,9-10,13-14H,7-8H2,(H2,21,22,23,24,26)
InChIKeySMHRQNIMRNUQAS-UHFFFAOYSA-N
XLogP3.65
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide (CID 167989713) is 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide is O=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)C1CC(c2cccc(F)c2)C1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide?
The InChIKey is SMHRQNIMRNUQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3/c20-15-5-1-3-11(9-15)13-7-14(8-13)18(26)22-19-21-17(23-24-19)12-4-2-6-16(10-12)25(27)28/h1-6,9-10,13-14H,7-8H2,(H2,21,22,23,24,26).
What are the key properties of 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide?
3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide has a molecular weight of 381.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 167989713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).