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

C24H26FN5O3 — CID 135871904

IUPAC6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1cccc(-c2nnc(CCC(=O)N3CCN(Cc4ccc(F)cc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C24H26FN5O3/c1-33-20-4-2-3-18(15-20)23-26-24(32)21(27-28-23)9-10-22(31)30-13-11-29(12-14-30)16-17-5-7-19(25)8-6-17/h2-8,15H,9-14,16H2,1H3,(H,26,28,32)
InChIKeyHHDVACULRZOXNE-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.26
Rot. Bonds7

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

6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135871904) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID135871904
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1cccc(-c2nnc(CCC(=O)N3CCN(Cc4ccc(F)cc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C24H26FN5O3/c1-33-20-4-2-3-18(15-20)23-26-24(32)21(27-28-23)9-10-22(31)30-13-11-29(12-14-30)16-17-5-7-19(25)8-6-17/h2-8,15H,9-14,16H2,1H3,(H,26,28,32)
InChIKeyHHDVACULRZOXNE-UHFFFAOYSA-N
XLogP2.26
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135859579
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
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-[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-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
3-(3-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868826
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
CID 135868313
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135859064
ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate
CID 135871879
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135868513

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 135871904) is 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one is COc1cccc(-c2nnc(CCC(=O)N3CCN(Cc4ccc(F)cc4)CC3)c(=O)[nH]2)c1.
What is the InChIKey of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is HHDVACULRZOXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-33-20-4-2-3-18(15-20)23-26-24(32)21(27-28-23)9-10-22(31)30-13-11-29(12-14-30)16-17-5-7-19(25)8-6-17/h2-8,15H,9-14,16H2,1H3,(H,26,28,32).
What are the key properties of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one?
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 451.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135871904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).