6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one

C11H12FN5O — CID 21277255

IUPAC6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one
SMILESCNc1nnc(-c2cccc(F)c2)c(=O)n1NC
InChIInChI=1S/C11H12FN5O/c1-13-11-16-15-9(10(18)17(11)14-2)7-4-3-5-8(12)6-7/h3-6,14H,1-2H3,(H,13,16)
InChIKeyDAPGTMFQGZECKK-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.66
Rot. Bonds3

About 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one

6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one (PubChem CID 21277255) has the molecular formula C11H12FN5O and a molecular weight of 249.25 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one
PubChem CID21277255
Molecular FormulaC11H12FN5O
Molecular Weight249.25 g/mol
Exact Mass249.10
IUPAC Name6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one
SMILESCNc1nnc(-c2cccc(F)c2)c(=O)n1NC
InChIInChI=1S/C11H12FN5O/c1-13-11-16-15-9(10(18)17(11)14-2)7-4-3-5-8(12)6-7/h3-6,14H,1-2H3,(H,13,16)
InChIKeyDAPGTMFQGZECKK-UHFFFAOYSA-N
XLogP0.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one?
The IUPAC name of 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one (CID 21277255) is 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one?
The canonical SMILES for 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one is CNc1nnc(-c2cccc(F)c2)c(=O)n1NC.
What is the InChIKey of 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one?
The InChIKey is DAPGTMFQGZECKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O/c1-13-11-16-15-9(10(18)17(11)14-2)7-4-3-5-8(12)6-7/h3-6,14H,1-2H3,(H,13,16).
What are the key properties of 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one?
6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one has a molecular weight of 249.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3,4-bis(methylamino)-1,2,4-triazin-5-one is sourced from PubChem (CID 21277255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).