4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C17H14ClF3N6O2 — CID 118347338

IUPAC4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCCn1ncnc1NC(=O)c1nn(C)c(=O)c(-c2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H14ClF3N6O2/c1-3-27-16(22-8-23-27)24-14(28)13-12(18)11(15(29)26(2)25-13)9-6-4-5-7-10(9)17(19,20)21/h4-8H,3H2,1-2H3,(H,22,23,24,28)
InChIKeyUBFCSVJBAUSGLE-UHFFFAOYSA-N
MW426.79 g/mol
LogP2.98
Rot. Bonds4

About 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 118347338) has the molecular formula C17H14ClF3N6O2 and a molecular weight of 426.79 g/mol. Its IUPAC name is 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID118347338
Molecular FormulaC17H14ClF3N6O2
Molecular Weight426.79 g/mol
Exact Mass426.08
IUPAC Name4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCCn1ncnc1NC(=O)c1nn(C)c(=O)c(-c2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C17H14ClF3N6O2/c1-3-27-16(22-8-23-27)24-14(28)13-12(18)11(15(29)26(2)25-13)9-6-4-5-7-10(9)17(19,20)21/h4-8H,3H2,1-2H3,(H,22,23,24,28)
InChIKeyUBFCSVJBAUSGLE-UHFFFAOYSA-N
XLogP2.98
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 118347338) is 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is CCn1ncnc1NC(=O)c1nn(C)c(=O)c(-c2ccccc2C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is UBFCSVJBAUSGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O2/c1-3-27-16(22-8-23-27)24-14(28)13-12(18)11(15(29)26(2)25-13)9-6-4-5-7-10(9)17(19,20)21/h4-8H,3H2,1-2H3,(H,22,23,24,28).
What are the key properties of 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 426.79 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 118347338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).