4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C16H29N5O — CID 50948312

IUPAC4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CC2CCN(C)C2)c1=O
InChIInChI=1S/C16H29N5O/c1-3-20-15(10-13-4-7-17-8-5-13)18-21(16(20)22)12-14-6-9-19(2)11-14/h13-14,17H,3-12H2,1-2H3
InChIKeyNCAJOVAZZCBRED-UHFFFAOYSA-N
MW307.44 g/mol
LogP0.56
Rot. Bonds5

About 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50948312) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50948312
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CC2CCN(C)C2)c1=O
InChIInChI=1S/C16H29N5O/c1-3-20-15(10-13-4-7-17-8-5-13)18-21(16(20)22)12-14-6-9-19(2)11-14/h13-14,17H,3-12H2,1-2H3
InChIKeyNCAJOVAZZCBRED-UHFFFAOYSA-N
XLogP0.56
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-Cyclopentyl-1-methyl-3-(piperidin-4-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820472
4-Ethyl-1-methyl-3-(piperidin-4-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820476
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-(2-methylpropyl)piperidine-1-carboxamide
CID 91905132
N-ethyl-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 110196075
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-(propan-2-YL)piperidine-1-carboxamide
CID 110196076
4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 71756222
4-Ethyl-5-(piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 81488374
4-Cyclopentyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820415
4-Ethyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820416
1-Methyl-3-(piperidin-4-YL)-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820475
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N~1~-propyltetrahydro-1(2H)-pyridinecarboxamide
CID 91905135
N-Cyclopentyl-3-(4-cyclopentyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)piperidine-1-carboxamide
CID 124041272

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50948312) is 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(CC2CCN(C)C2)c1=O.
What is the InChIKey of 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is NCAJOVAZZCBRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-3-20-15(10-13-4-7-17-8-5-13)18-21(16(20)22)12-14-6-9-19(2)11-14/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 307.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50948312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).