4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

C24H17ClF3N5O6 — CID 70136594

IUPAC4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
SMILESCc1nnc(-c2ccccc2)c(=O)n1N.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3NO5.C10H10N4O/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h1-6H,(H,20,21);2-6H,11H2,1H3
InChIKeyCRBPXOWQVVIVRI-UHFFFAOYSA-N
MW563.88 g/mol
LogP5.09
Rot. Bonds5

About 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (PubChem CID 70136594) has the molecular formula C24H17ClF3N5O6 and a molecular weight of 563.88 g/mol. Its IUPAC name is 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
PubChem CID70136594
Molecular FormulaC24H17ClF3N5O6
Molecular Weight563.88 g/mol
Exact Mass563.08
IUPAC Name4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
SMILESCc1nnc(-c2ccccc2)c(=O)n1N.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3NO5.C10H10N4O/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h1-6H,(H,20,21);2-6H,11H2,1H3
InChIKeyCRBPXOWQVVIVRI-UHFFFAOYSA-N
XLogP5.09
TPSA163.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.88
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
CID 70137457
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?
The IUPAC name of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (CID 70136594) is 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?
The canonical SMILES for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid is Cc1nnc(-c2ccccc2)c(=O)n1N.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?
The InChIKey is CRBPXOWQVVIVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO5.C10H10N4O/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h1-6H,(H,20,21);2-6H,11H2,1H3.
What are the key properties of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?
4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid has a molecular weight of 563.88 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 70136594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).