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

C28H32FN5O4 — CID 135868751

IUPAC3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1OCC1CCC1
InChIInChI=1S/C28H32FN5O4/c1-37-25-17-20(5-11-24(25)38-18-19-3-2-4-19)27-30-28(36)23(31-32-27)10-12-26(35)34-15-13-33(14-16-34)22-8-6-21(29)7-9-22/h5-9,11,17,19H,2-4,10,12-16,18H2,1H3,(H,30,32,36)
InChIKeyUTENNNGJBCVVGM-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.44
Rot. Bonds9

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

3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 135868751) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID135868751
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1OCC1CCC1
InChIInChI=1S/C28H32FN5O4/c1-37-25-17-20(5-11-24(25)38-18-19-3-2-4-19)27-30-28(36)23(31-32-27)10-12-26(35)34-15-13-33(14-16-34)22-8-6-21(29)7-9-22/h5-9,11,17,19H,2-4,10,12-16,18H2,1H3,(H,30,32,36)
InChIKeyUTENNNGJBCVVGM-UHFFFAOYSA-N
XLogP3.44
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135872166
3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868662
3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871956
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135868669
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
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
6-(3,4-dimethoxyphenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]pyridazin-3-one
CID 16885349
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
N-(cyclohexylmethyl)-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859371
ethyl (3R)-1-[3-[3-[3-(cyclobutylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836925

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 135868751) is 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is COc1cc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1OCC1CCC1.
What is the InChIKey of 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is UTENNNGJBCVVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-37-25-17-20(5-11-24(25)38-18-19-3-2-4-19)27-30-28(36)23(31-32-27)10-12-26(35)34-15-13-33(14-16-34)22-8-6-21(29)7-9-22/h5-9,11,17,19H,2-4,10,12-16,18H2,1H3,(H,30,32,36).
What are the key properties of 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 521.59 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).