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

C12H13FN4O2 — CID 135561202

IUPAC6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCO)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C12H13FN4O2/c13-9-3-1-8(2-4-9)7-10-11(19)15-12(17-16-10)14-5-6-18/h1-4,18H,5-7H2,(H2,14,15,17,19)
InChIKeySJETTWKDPILAHU-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.30
Rot. Bonds5

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

6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135561202) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
PubChem CID135561202
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCO)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C12H13FN4O2/c13-9-3-1-8(2-4-9)7-10-11(19)15-12(17-16-10)14-5-6-18/h1-4,18H,5-7H2,(H2,14,15,17,19)
InChIKeySJETTWKDPILAHU-UHFFFAOYSA-N
XLogP0.30
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one (CID 135561202) is 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one is O=c1[nH]c(NCCO)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is SJETTWKDPILAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c13-9-3-1-8(2-4-9)7-10-11(19)15-12(17-16-10)14-5-6-18/h1-4,18H,5-7H2,(H2,14,15,17,19).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 264.26 g/mol, XLogP of 0.30, 5 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-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).