1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one

C15H14Cl2F3N5O — CID 46891229

IUPAC1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one
SMILESCc1nc(Nc2c(Cl)cc(C(F)(F)F)nc2Cl)c(=O)n(C(C)C2CC2)n1
InChIInChI=1S/C15H14Cl2F3N5O/c1-6(8-3-4-8)25-14(26)13(21-7(2)24-25)23-11-9(16)5-10(15(18,19)20)22-12(11)17/h5-6,8H,3-4H2,1-2H3,(H,21,23,24)
InChIKeyPUMFYGZTBOVYQT-UHFFFAOYSA-N
MW408.21 g/mol
LogP4.38
Rot. Bonds4

About 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one

1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one (PubChem CID 46891229) has the molecular formula C15H14Cl2F3N5O and a molecular weight of 408.21 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one
PubChem CID46891229
Molecular FormulaC15H14Cl2F3N5O
Molecular Weight408.21 g/mol
Exact Mass407.05
IUPAC Name1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one
SMILESCc1nc(Nc2c(Cl)cc(C(F)(F)F)nc2Cl)c(=O)n(C(C)C2CC2)n1
InChIInChI=1S/C15H14Cl2F3N5O/c1-6(8-3-4-8)25-14(26)13(21-7(2)24-25)23-11-9(16)5-10(15(18,19)20)22-12(11)17/h5-6,8H,3-4H2,1-2H3,(H,21,23,24)
InChIKeyPUMFYGZTBOVYQT-UHFFFAOYSA-N
XLogP4.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 46881791
CID 46881791

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one?
The IUPAC name of 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one (CID 46891229) is 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one.
What is the SMILES notation for 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one?
The canonical SMILES for 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one is Cc1nc(Nc2c(Cl)cc(C(F)(F)F)nc2Cl)c(=O)n(C(C)C2CC2)n1.
What is the InChIKey of 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one?
The InChIKey is PUMFYGZTBOVYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N5O/c1-6(8-3-4-8)25-14(26)13(21-7(2)24-25)23-11-9(16)5-10(15(18,19)20)22-12(11)17/h5-6,8H,3-4H2,1-2H3,(H,21,23,24).
What are the key properties of 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one?
1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one has a molecular weight of 408.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-5-[[2,4-dichloro-6-(trifluoromethyl)-3-pyridinyl]amino]-3-methyl-1,2,4-triazin-6-one is sourced from PubChem (CID 46891229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).