ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate

C18H13ClF3N5O2 — CID 110208611

IUPACethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)nc1Nc1ccccc1
InChIInChI=1S/C18H13ClF3N5O2/c1-2-29-17(28)14-15(24-11-6-4-3-5-7-11)25-16(27-26-14)13-12(19)8-10(9-23-13)18(20,21)22/h3-9H,2H2,1H3,(H,24,25,27)
InChIKeyQIAVROZGNAXJOV-UHFFFAOYSA-N
MW423.78 g/mol
LogP4.53
Rot. Bonds5

About ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate

ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate (PubChem CID 110208611) has the molecular formula C18H13ClF3N5O2 and a molecular weight of 423.78 g/mol. Its IUPAC name is ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate
PubChem CID110208611
Molecular FormulaC18H13ClF3N5O2
Molecular Weight423.78 g/mol
Exact Mass423.07
IUPAC Nameethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)nc1Nc1ccccc1
InChIInChI=1S/C18H13ClF3N5O2/c1-2-29-17(28)14-15(24-11-6-4-3-5-7-11)25-16(27-26-14)13-12(19)8-10(9-23-13)18(20,21)22/h3-9H,2H2,1H3,(H,24,25,27)
InChIKeyQIAVROZGNAXJOV-UHFFFAOYSA-N
XLogP4.53
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 136768831
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610
ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228341
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282
ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 20851112
ethyl 5-(methylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 6404626
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 50764986
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
ethyl 3-(phosphanylamino)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461260

Frequently Asked Questions

What is the IUPAC name of ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate (CID 110208611) is ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)nc1Nc1ccccc1.
What is the InChIKey of ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate?
The InChIKey is QIAVROZGNAXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O2/c1-2-29-17(28)14-15(24-11-6-4-3-5-7-11)25-16(27-26-14)13-12(19)8-10(9-23-13)18(20,21)22/h3-9H,2H2,1H3,(H,24,25,27).
What are the key properties of ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate?
ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate has a molecular weight of 423.78 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-anilino-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 110208611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).