5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C17H13F3N4O3 — CID 3834553

IUPAC5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O3/c1-11-21-22(10-12-5-7-14(8-6-12)24(26)27)16(25)23(11)15-4-2-3-13(9-15)17(18,19)20/h2-9H,10H2,1H3
InChIKeyCDRGKQSOQFPUBX-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.32
Rot. Bonds4

About 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 3834553) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID3834553
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O3/c1-11-21-22(10-12-5-7-14(8-6-12)24(26)27)16(25)23(11)15-4-2-3-13(9-15)17(18,19)20/h2-9H,10H2,1H3
InChIKeyCDRGKQSOQFPUBX-UHFFFAOYSA-N
XLogP3.32
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 3834553) is 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is CDRGKQSOQFPUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-11-21-22(10-12-5-7-14(8-6-12)24(26)27)16(25)23(11)15-4-2-3-13(9-15)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 378.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3834553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).