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

C13H13FN4O — CID 135561173

IUPAC6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one
SMILESC=CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H13FN4O/c1-2-7-15-13-16-12(19)11(17-18-13)8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H2,15,16,18,19)
InChIKeyARCICKILUPONRD-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.49
Rot. Bonds5

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

6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135561173) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one
PubChem CID135561173
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one
SMILESC=CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H13FN4O/c1-2-7-15-13-16-12(19)11(17-18-13)8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H2,15,16,18,19)
InChIKeyARCICKILUPONRD-UHFFFAOYSA-N
XLogP1.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-6-[(4-chlorophenyl)methyl]-2H-1,2,4-triazin-5-one
CID 135652277
6-benzyl-3-((2-hydroxyethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515371
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-(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-Hydrazinyl-6-(phenylmethyl)-1,2,4-triazin-5(2H)-one
CID 135408009
3-[(4-Fluorobenzyl)amino]-6-methyl-1,2,4-triazin-5-ol
CID 135445392
3-(benzylamino)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135453550
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-((4-fluorobenzyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515376

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one (CID 135561173) is 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one is C=CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is ARCICKILUPONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-2-7-15-13-16-12(19)11(17-18-13)8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H2,15,16,18,19).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 260.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).