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

C14H17FN4O2 — CID 136779960

IUPAC6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17FN4O2/c1-21-8-2-7-16-14-17-13(20)12(18-19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H2,16,17,19,20)
InChIKeyHIRWQQUPYOPURQ-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.34
Rot. Bonds7

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

6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one (PubChem CID 136779960) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one
PubChem CID136779960
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17FN4O2/c1-21-8-2-7-16-14-17-13(20)12(18-19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H2,16,17,19,20)
InChIKeyHIRWQQUPYOPURQ-UHFFFAOYSA-N
XLogP1.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.34
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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Related Compounds

6-benzyl-3-((2-hydroxyethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515371
3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561187
6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5-ol
CID 135651868
6-Benzyl-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652589
6-benzyl-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
3-(allylamino)-6-[(p-fluorophenyl)methyl]-1,2,4-triazin-5(4H)-one
CID 135561173
3-(allylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561172
6-methyl-3-[(2-phenylethyl)amino]-1,2,4-triazin-5(4H)-one
CID 135449193
3-(cyclopentylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561123
3-(cyclohexylamino)-6-(4-methylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135760284
3-(cyclopentylamino)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135561124
3-[2-(4-fluorophenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 136363291

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one (CID 136779960) is 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one is COCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is HIRWQQUPYOPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-21-8-2-7-16-14-17-13(20)12(18-19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H2,16,17,19,20).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 292.31 g/mol, XLogP of 1.34, 7 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-methoxypropylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).