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

C13H15FN4O2 — CID 135561188

IUPAC6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCCO)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2/c14-10-4-2-9(3-5-10)8-11-12(20)16-13(18-17-11)15-6-1-7-19/h2-5,19H,1,6-8H2,(H2,15,16,18,20)
InChIKeyFUVNVVRLGHNZPP-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.69
Rot. Bonds6

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

6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135561188) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one
PubChem CID135561188
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCCO)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2/c14-10-4-2-9(3-5-10)8-11-12(20)16-13(18-17-11)15-6-1-7-19/h2-5,19H,1,6-8H2,(H2,15,16,18,20)
InChIKeyFUVNVVRLGHNZPP-UHFFFAOYSA-N
XLogP0.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one (CID 135561188) is 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one is O=c1[nH]c(NCCCO)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is FUVNVVRLGHNZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-10-4-2-9(3-5-10)8-11-12(20)16-13(18-17-11)15-6-1-7-19/h2-5,19H,1,6-8H2,(H2,15,16,18,20).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 278.29 g/mol, XLogP of 0.69, 6 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-(3-hydroxypropylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).