3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

C26H30FN5O3 — CID 135871956

IUPAC3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCCC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C26H30FN5O3/c1-3-18(2)35-22-6-4-5-19(17-22)25-28-26(34)23(29-30-25)11-12-24(33)32-15-13-31(14-16-32)21-9-7-20(27)8-10-21/h4-10,17-18H,3,11-16H2,1-2H3,(H,28,30,34)
InChIKeyQNWSWHHXRIEOLQ-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.43
Rot. Bonds8

About 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 135871956) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID135871956
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCCC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C26H30FN5O3/c1-3-18(2)35-22-6-4-5-19(17-22)25-28-26(34)23(29-30-25)11-12-24(33)32-15-13-31(14-16-32)21-9-7-20(27)8-10-21/h4-10,17-18H,3,11-16H2,1-2H3,(H,28,30,34)
InChIKeyQNWSWHHXRIEOLQ-UHFFFAOYSA-N
XLogP3.43
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697
ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate
CID 135871879
3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868751
ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135872155
ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-(3-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868826
3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
CID 135868389
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811
3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135859064

Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 135871956) is 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is CCC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)c1.
What is the InChIKey of 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QNWSWHHXRIEOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-3-18(2)35-22-6-4-5-19(17-22)25-28-26(34)23(29-30-25)11-12-24(33)32-15-13-31(14-16-32)21-9-7-20(27)8-10-21/h4-10,17-18H,3,11-16H2,1-2H3,(H,28,30,34).
What are the key properties of 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 479.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135871956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).