4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one

C27H31F6N5O — CID 15295124

IUPAC4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one
SMILESCN1CCN(CCCn2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C27H31F6N5O/c1-35-12-14-36(15-13-35)10-5-11-38-25(39)37(19-20-6-3-2-4-7-20)24(34-38)9-8-21-16-22(26(28,29)30)18-23(17-21)27(31,32)33/h2-4,6-7,16-18H,5,8-15,19H2,1H3
InChIKeyZSHDGTRWKONFOK-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.55
Rot. Bonds9

About 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one (PubChem CID 15295124) has the molecular formula C27H31F6N5O and a molecular weight of 555.57 g/mol. Its IUPAC name is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one
PubChem CID15295124
Molecular FormulaC27H31F6N5O
Molecular Weight555.57 g/mol
Exact Mass555.24
IUPAC Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one
SMILESCN1CCN(CCCn2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C27H31F6N5O/c1-35-12-14-36(15-13-35)10-5-11-38-25(39)37(19-20-6-3-2-4-7-20)24(34-38)9-8-21-16-22(26(28,29)30)18-23(17-21)27(31,32)33/h2-4,6-7,16-18H,5,8-15,19H2,1H3
InChIKeyZSHDGTRWKONFOK-UHFFFAOYSA-N
XLogP4.55
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 15105343
2-[2-[4-[Bis(4-fluorophenyl)methylene]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a1pyridin-3(2H)-one
CID 15105344
2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 15105345
2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 15105350
3-[[3-[[3,5-Bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135890945
4-methyl-3-(1-(methylsulfonyl)piperidin-4-yl)-1-(3-(trifluoromethyl)benzyl)-1H-1,2,4-triazol-5(4H)-one
CID 30864419
6-phenyl-2-(3-(trifluoromethyl)benzyl)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
CID 49663079
5-[1-(3,5-dimethylbenzyl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56744596
4-benzyl-2-(3,4-difluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56864947
2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299284
2-benzyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299458
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-[4-(1H-inden-4-yl)piperidin-1-yl]propyl]-1,2,4-triazol-3-one
CID 15295116

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one (CID 15295124) is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one is CN1CCN(CCCn2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccccc3)c2=O)CC1.
What is the InChIKey of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one?
The InChIKey is ZSHDGTRWKONFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O/c1-35-12-14-36(15-13-35)10-5-11-38-25(39)37(19-20-6-3-2-4-7-20)24(34-38)9-8-21-16-22(26(28,29)30)18-23(17-21)27(31,32)33/h2-4,6-7,16-18H,5,8-15,19H2,1H3.
What are the key properties of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one?
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one has a molecular weight of 555.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 15295124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).