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

C16H21FN4O2 — CID 136779991

IUPAC6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCC(C)OCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H21FN4O2/c1-11(2)23-9-3-8-18-16-19-15(22)14(20-21-16)10-12-4-6-13(17)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,21,22)
InChIKeyPWZNAQNEIDIHPC-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.12
Rot. Bonds8

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

6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one (PubChem CID 136779991) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one
PubChem CID136779991
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCC(C)OCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H21FN4O2/c1-11(2)23-9-3-8-18-16-19-15(22)14(20-21-16)10-12-4-6-13(17)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,21,22)
InChIKeyPWZNAQNEIDIHPC-UHFFFAOYSA-N
XLogP2.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one (CID 136779991) is 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one is CC(C)OCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is PWZNAQNEIDIHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-11(2)23-9-3-8-18-16-19-15(22)14(20-21-16)10-12-4-6-13(17)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 320.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).