4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C17H27N5O2 — CID 56750448

IUPAC4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESC=CCN1CCCC1C(=O)N1CCC(c2n[nH]c(=O)n2CC)CC1
InChIInChI=1S/C17H27N5O2/c1-3-9-20-10-5-6-14(20)16(23)21-11-7-13(8-12-21)15-18-19-17(24)22(15)4-2/h3,13-14H,1,4-12H2,2H3,(H,19,24)
InChIKeyNSZDWFONUPDNEI-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.95
Rot. Bonds5

About 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 56750448) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID56750448
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESC=CCN1CCCC1C(=O)N1CCC(c2n[nH]c(=O)n2CC)CC1
InChIInChI=1S/C17H27N5O2/c1-3-9-20-10-5-6-14(20)16(23)21-11-7-13(8-12-21)15-18-19-17(24)22(15)4-2/h3,13-14H,1,4-12H2,2H3,(H,19,24)
InChIKeyNSZDWFONUPDNEI-UHFFFAOYSA-N
XLogP0.95
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
CID 56719422
4-ethyl-3-[1-[(2S)-1-prop-2-enylpyrrolidine-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 95203818
4-ethyl-3-[1-[(2R)-1-prop-2-enylpyrrolidine-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 95203819
(2S)-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 95223552
(2R)-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 95223553
N-allyl-2-(4-(4-cyclopentyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl)acetamide
CID 121118004
N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166407739

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 56750448) is 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is C=CCN1CCCC1C(=O)N1CCC(c2n[nH]c(=O)n2CC)CC1.
What is the InChIKey of 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is NSZDWFONUPDNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-9-20-10-5-6-14(20)16(23)21-11-7-13(8-12-21)15-18-19-17(24)22(15)4-2/h3,13-14H,1,4-12H2,2H3,(H,19,24).
What are the key properties of 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 333.44 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(1-prop-2-enylpyrrolidine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56750448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).