3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one

C10H9FN4O — CID 135515376

IUPAC3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(NCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C10H9FN4O/c11-8-3-1-7(2-4-8)5-12-10-14-9(16)6-13-15-10/h1-4,6H,5H2,(H2,12,14,15,16)
InChIKeyYLUPDTFWTBBEEE-UHFFFAOYSA-N
MW220.21 g/mol
LogP0.92
Rot. Bonds3

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

3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one (PubChem CID 135515376) has the molecular formula C10H9FN4O and a molecular weight of 220.21 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one
PubChem CID135515376
Molecular FormulaC10H9FN4O
Molecular Weight220.21 g/mol
Exact Mass220.08
IUPAC Name3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(NCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C10H9FN4O/c11-8-3-1-7(2-4-8)5-12-10-14-9(16)6-13-15-10/h1-4,6H,5H2,(H2,12,14,15,16)
InChIKeyYLUPDTFWTBBEEE-UHFFFAOYSA-N
XLogP0.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
3-(allylamino)-6-[(p-fluorophenyl)methyl]-1,2,4-triazin-5(4H)-one
CID 135561173
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
2-amino-6-(benzylamino)-1H-pyrimidin-4-one
CID 135408603
6-methyl-3-[(2-phenylethyl)amino]-1,2,4-triazin-5(4H)-one
CID 135449193
3-Benzylamino-4H-[1,2,4]triazin-5-one
CID 135450654
4-(4-Fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
CID 137129944
6-Benzylamino-1H-[1,3,5]triazine-2,4-dione
CID 13667945
4-(benzylamino)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 70682271
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-(Benzylamino)-6-tert-butyl-1,2,4-triazin-5-ol
CID 135453663

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one (CID 135515376) is 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one is O=c1cnnc(NCc2ccc(F)cc2)[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one?
The InChIKey is YLUPDTFWTBBEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O/c11-8-3-1-7(2-4-8)5-12-10-14-9(16)6-13-15-10/h1-4,6H,5H2,(H2,12,14,15,16).
What are the key properties of 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one?
3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one has a molecular weight of 220.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135515376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).