3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

C18H14ClF3N4O2 — CID 134291302

IUPAC3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(Nc2nc(=O)cnn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl
InChIInChI=1S/C18H14ClF3N4O2/c1-9-3-11(19)15(28-2)6-14(9)24-18-25-16(27)7-23-26(18)8-10-4-12(20)17(22)13(21)5-10/h3-7H,8H2,1-2H3,(H,24,25,27)
InChIKeyMDASGAXJFMQIBO-UHFFFAOYSA-N
MW410.78 g/mol
LogP3.82
Rot. Bonds5

About 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134291302) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134291302
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(Nc2nc(=O)cnn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl
InChIInChI=1S/C18H14ClF3N4O2/c1-9-3-11(19)15(28-2)6-14(9)24-18-25-16(27)7-23-26(18)8-10-4-12(20)17(22)13(21)5-10/h3-7H,8H2,1-2H3,(H,24,25,27)
InChIKeyMDASGAXJFMQIBO-UHFFFAOYSA-N
XLogP3.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134291302) is 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1cc(Nc2nc(=O)cnn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl.
What is the InChIKey of 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is MDASGAXJFMQIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-9-3-11(19)15(28-2)6-14(9)24-18-25-16(27)7-23-26(18)8-10-4-12(20)17(22)13(21)5-10/h3-7H,8H2,1-2H3,(H,24,25,27).
What are the key properties of 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 410.78 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134291302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).