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

C18H16F2N4O2 — CID 134291571

IUPAC2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)cnn2Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C18H16F2N4O2/c1-11-5-15(26-2)3-4-16(11)22-18-23-17(25)9-21-24(18)10-12-6-13(19)8-14(20)7-12/h3-9H,10H2,1-2H3,(H,22,23,25)
InChIKeyZUGGUDKFIQOSPN-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.03
Rot. Bonds5

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

2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one (PubChem CID 134291571) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
PubChem CID134291571
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)cnn2Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C18H16F2N4O2/c1-11-5-15(26-2)3-4-16(11)22-18-23-17(25)9-21-24(18)10-12-6-13(19)8-14(20)7-12/h3-9H,10H2,1-2H3,(H,22,23,25)
InChIKeyZUGGUDKFIQOSPN-UHFFFAOYSA-N
XLogP3.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one (CID 134291571) is 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one is COc1ccc(Nc2nc(=O)cnn2Cc2cc(F)cc(F)c2)c(C)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The InChIKey is ZUGGUDKFIQOSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-11-5-15(26-2)3-4-16(11)22-18-23-17(25)9-21-24(18)10-12-6-13(19)8-14(20)7-12/h3-9H,10H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one has a molecular weight of 358.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 134291571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).