5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide

C17H14F3N7O2 — CID 136874600

IUPAC5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2cccc(C(F)(F)F)c2)n(-c2nnc(C)c(=O)[nH]2)n1
InChIInChI=1S/C17H14F3N7O2/c1-9-6-13(27(26-9)16-22-14(28)10(2)23-25-16)15(29)24-21-8-11-4-3-5-12(7-11)17(18,19)20/h3-8H,1-2H3,(H,24,29)(H,22,25,28)/b21-8-
InChIKeySUTWMVJATLVBKW-WNFQYIGGSA-N
MW405.34 g/mol
LogP1.75
Rot. Bonds4

About 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide

5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide (PubChem CID 136874600) has the molecular formula C17H14F3N7O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
PubChem CID136874600
Molecular FormulaC17H14F3N7O2
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC Name5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2cccc(C(F)(F)F)c2)n(-c2nnc(C)c(=O)[nH]2)n1
InChIInChI=1S/C17H14F3N7O2/c1-9-6-13(27(26-9)16-22-14(28)10(2)23-25-16)15(29)24-21-8-11-4-3-5-12(7-11)17(18,19)20/h3-8H,1-2H3,(H,24,29)(H,22,25,28)/b21-8-
InChIKeySUTWMVJATLVBKW-WNFQYIGGSA-N
XLogP1.75
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874722
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 136874683
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136874712
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874607
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874660
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874651
N-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874686
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 110526114
6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788731

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide (CID 136874600) is 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C\c2cccc(C(F)(F)F)c2)n(-c2nnc(C)c(=O)[nH]2)n1.
What is the InChIKey of 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
The InChIKey is SUTWMVJATLVBKW-WNFQYIGGSA-N. The full InChI is InChI=1S/C17H14F3N7O2/c1-9-6-13(27(26-9)16-22-14(28)10(2)23-25-16)15(29)24-21-8-11-4-3-5-12(7-11)17(18,19)20/h3-8H,1-2H3,(H,24,29)(H,22,25,28)/b21-8-.
What are the key properties of 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide?
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide has a molecular weight of 405.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 136874600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).