6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one

C13H15FN4O2 — CID 136779833

IUPAC6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCC(O)CNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H15FN4O2/c1-8(19)7-15-13-16-12(20)11(17-18-13)6-9-2-4-10(14)5-3-9/h2-5,8,19H,6-7H2,1H3,(H2,15,16,18,20)
InChIKeyRGUICTYGBGSGRN-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.69
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one

6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one (PubChem CID 136779833) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one
PubChem CID136779833
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCC(O)CNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H15FN4O2/c1-8(19)7-15-13-16-12(20)11(17-18-13)6-9-2-4-10(14)5-3-9/h2-5,8,19H,6-7H2,1H3,(H2,15,16,18,20)
InChIKeyRGUICTYGBGSGRN-UHFFFAOYSA-N
XLogP0.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one (CID 136779833) is 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one is CC(O)CNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is RGUICTYGBGSGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8(19)7-15-13-16-12(20)11(17-18-13)6-9-2-4-10(14)5-3-9/h2-5,8,19H,6-7H2,1H3,(H2,15,16,18,20).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 278.29 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).