2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine

C17H15F3N4O2 — CID 4213361

IUPAC2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine
SMILESCc1ccc(N2CN(c3cccc(C(F)(F)F)c3)CC([N+](=O)[O-])=N2)cc1
InChIInChI=1S/C17H15F3N4O2/c1-12-5-7-14(8-6-12)23-11-22(10-16(21-23)24(25)26)15-4-2-3-13(9-15)17(18,19)20/h2-9H,10-11H2,1H3
InChIKeyGIZJXTPUCGKHMR-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.89
Rot. Bonds2

About 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine

2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine (PubChem CID 4213361) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine
PubChem CID4213361
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine
SMILESCc1ccc(N2CN(c3cccc(C(F)(F)F)c3)CC([N+](=O)[O-])=N2)cc1
InChIInChI=1S/C17H15F3N4O2/c1-12-5-7-14(8-6-12)23-11-22(10-16(21-23)24(25)26)15-4-2-3-13(9-15)17(18,19)20/h2-9H,10-11H2,1H3
InChIKeyGIZJXTPUCGKHMR-UHFFFAOYSA-N
XLogP3.89
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
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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Related Compounds

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CID 3380666
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CID 3472199
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CID 69602186
CID 69602186
CID 1100367
CID 1100367
CID 3784382
CID 3784382
CID 3834553
CID 3834553
CID 17369474
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CID 31059643
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CID 31382023
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CID 134103059
CID 134103059

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine?
The IUPAC name of 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine (CID 4213361) is 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine.
What is the SMILES notation for 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine?
The canonical SMILES for 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine is Cc1ccc(N2CN(c3cccc(C(F)(F)F)c3)CC([N+](=O)[O-])=N2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine?
The InChIKey is GIZJXTPUCGKHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-12-5-7-14(8-6-12)23-11-22(10-16(21-23)24(25)26)15-4-2-3-13(9-15)17(18,19)20/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine?
2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine has a molecular weight of 364.33 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-nitro-4-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1,2,4-triazine is sourced from PubChem (CID 4213361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).