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

C22H22F6N4O — CID 15295111

IUPAC2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
SMILESNCCCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H22F6N4O/c23-21(24,25)17-11-16(12-18(13-17)22(26,27)28)7-8-19-30-32(10-4-9-29)20(33)31(19)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14,29H2
InChIKeyWNYHPMPLIPGKMI-UHFFFAOYSA-N
MW472.43 g/mol
LogP4.26
Rot. Bonds8

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

2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one (PubChem CID 15295111) has the molecular formula C22H22F6N4O and a molecular weight of 472.43 g/mol. Its IUPAC name is 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
PubChem CID15295111
Molecular FormulaC22H22F6N4O
Molecular Weight472.43 g/mol
Exact Mass472.17
IUPAC Name2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
SMILESNCCCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H22F6N4O/c23-21(24,25)17-11-16(12-18(13-17)22(26,27)28)7-8-19-30-32(10-4-9-29)20(33)31(19)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14,29H2
InChIKeyWNYHPMPLIPGKMI-UHFFFAOYSA-N
XLogP4.26
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 15604796
5-(3-Amino-propyl)-3-(2,5-difluoro-phenyl)-5-phenyl-4,5-dihydro-pyrazole-1-carboxylic acid dimethylamide
CID 24901510
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
6-phenyl-2-(3-(trifluoromethyl)benzyl)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
CID 49663079
4-benzyl-2-[(2S)-2-methylbutyl]-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56720642
4-benzyl-2-(3,4-difluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56864947
4-benzyl-2-(cyclopropylmethyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56865086
4-Benzyl-5-piperidin-4-yl-2-propyl-1,2,4-triazol-3-one
CID 56875815
4-Benzyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820414
2-benzyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299284
2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299315
2-benzyl-5-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299458

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one (CID 15295111) is 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one is NCCCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
The InChIKey is WNYHPMPLIPGKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O/c23-21(24,25)17-11-16(12-18(13-17)22(26,27)28)7-8-19-30-32(10-4-9-29)20(33)31(19)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14,29H2.
What are the key properties of 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one has a molecular weight of 472.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 15295111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).