4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

C18H26N4O — CID 50983105

IUPAC4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CCCc2ccccc2)c1=O
InChIInChI=1S/C18H26N4O/c1-2-21-17(16-10-12-19-13-11-16)20-22(18(21)23)14-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,19H,2,6,9-14H2,1H3
InChIKeyDTQURPQDQPYSJI-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.16
Rot. Bonds6

About 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 50983105) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID50983105
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CCCc2ccccc2)c1=O
InChIInChI=1S/C18H26N4O/c1-2-21-17(16-10-12-19-13-11-16)20-22(18(21)23)14-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,19H,2,6,9-14H2,1H3
InChIKeyDTQURPQDQPYSJI-UHFFFAOYSA-N
XLogP2.16
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 24950022
4-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50964217
4-benzyl-2-(2-ethoxyethyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56712424
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-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299315
2-methyl-4-(2-phenylethyl)-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 86820477
2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299321
4-ethyl-2-(4-isopropylbenzyl)-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56710595

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 50983105) is 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is CCn1c(C2CCNCC2)nn(CCCc2ccccc2)c1=O.
What is the InChIKey of 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is DTQURPQDQPYSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-2-21-17(16-10-12-19-13-11-16)20-22(18(21)23)14-6-9-15-7-4-3-5-8-15/h3-5,7-8,16,19H,2,6,9-14H2,1H3.
What are the key properties of 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 314.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-phenylpropyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 50983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).