3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H15N5O3 — CID 136596996

IUPAC3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CC(=O)N1CCC(Oc2cccc(-c3n[nH]c(=O)[nH]3)n2)C1
InChIInChI=1S/C14H15N5O3/c1-2-12(20)19-7-6-9(8-19)22-11-5-3-4-10(15-11)13-16-14(21)18-17-13/h2-5,9H,1,6-8H2,(H2,16,17,18,21)
InChIKeyRITRWFUHKPESFH-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.33
Rot. Bonds4

About 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136596996) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136596996
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CC(=O)N1CCC(Oc2cccc(-c3n[nH]c(=O)[nH]3)n2)C1
InChIInChI=1S/C14H15N5O3/c1-2-12(20)19-7-6-9(8-19)22-11-5-3-4-10(15-11)13-16-14(21)18-17-13/h2-5,9H,1,6-8H2,(H2,16,17,18,21)
InChIKeyRITRWFUHKPESFH-UHFFFAOYSA-N
XLogP0.33
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136994319
(3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 145063661
tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 136597021
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532212
2,2-dimethyl-1-[(3R)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 129418309
4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carboxylic acid
CID 87802411
2-fluoro-1-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 172892893
5-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 172905000
6-[(3S)-3-pyridazin-3-yloxypyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 100622739
3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596943
2-ethoxy-1-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 172882241

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136596996) is 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one is C=CC(=O)N1CCC(Oc2cccc(-c3n[nH]c(=O)[nH]3)n2)C1.
What is the InChIKey of 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RITRWFUHKPESFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-2-12(20)19-7-6-9(8-19)22-11-5-3-4-10(15-11)13-16-14(21)18-17-13/h2-5,9H,1,6-8H2,(H2,16,17,18,21).
What are the key properties of 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 301.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136596996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).