4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide

C18H13ClF3N5O — CID 6413186

IUPAC4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide
SMILESCN(NC(=O)c1ccc(Cl)cc1)c1nc(-c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C18H13ClF3N5O/c1-27(26-17(28)12-7-9-13(19)10-8-12)16-14(18(20,21)22)24-25-15(23-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,26,28)
InChIKeyLTLJEIYQBUMWEB-UHFFFAOYSA-N
MW407.78 g/mol
LogP3.99
Rot. Bonds4

About 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide

4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide (PubChem CID 6413186) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide
PubChem CID6413186
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide
SMILESCN(NC(=O)c1ccc(Cl)cc1)c1nc(-c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C18H13ClF3N5O/c1-27(26-17(28)12-7-9-13(19)10-8-12)16-14(18(20,21)22)24-25-15(23-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,26,28)
InChIKeyLTLJEIYQBUMWEB-UHFFFAOYSA-N
XLogP3.99
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide (CID 6413186) is 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide is CN(NC(=O)c1ccc(Cl)cc1)c1nc(-c2ccccc2)nnc1C(F)(F)F.
What is the InChIKey of 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide?
The InChIKey is LTLJEIYQBUMWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-27(26-17(28)12-7-9-13(19)10-8-12)16-14(18(20,21)22)24-25-15(23-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,26,28).
What are the key properties of 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide?
4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide has a molecular weight of 407.78 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-methyl-N'-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]benzohydrazide is sourced from PubChem (CID 6413186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).