3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

C18H19N5O2 — CID 138002526

IUPAC3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1c[nH]cc1-c1ccccc1)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C18H19N5O2/c24-17(15-11-19-10-14(15)12-4-2-1-3-5-12)23-8-6-13(7-9-23)16-20-18(25)22-21-16/h1-5,10-11,13,19H,6-9H2,(H2,20,21,22,25)
InChIKeyNQQZGANCELJDKR-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.11
Rot. Bonds3

About 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 138002526) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID138002526
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1c[nH]cc1-c1ccccc1)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C18H19N5O2/c24-17(15-11-19-10-14(15)12-4-2-1-3-5-12)23-8-6-13(7-9-23)16-20-18(25)22-21-16/h1-5,10-11,13,19H,6-9H2,(H2,20,21,22,25)
InChIKeyNQQZGANCELJDKR-UHFFFAOYSA-N
XLogP2.11
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

(4-phenyl-1H-pyrrol-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120833356
3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136539667
4-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 166239971
tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 136539801
3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167748283
3-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002521
3-[1-(1,3-dioxolane-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154851376
(2-hydroxy-4-methylphenyl)-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56752151
3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137159068
(2-phenylphenyl)-(4-pyridin-3-ylpiperidin-1-yl)methanone
CID 126469063
3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-methyl-5-phenyl-1H-pyridin-2-one
CID 167769575
5-acetyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56758939

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 138002526) is 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(c1c[nH]cc1-c1ccccc1)N1CCC(c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NQQZGANCELJDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c24-17(15-11-19-10-14(15)12-4-2-1-3-5-12)23-8-6-13(7-9-23)16-20-18(25)22-21-16/h1-5,10-11,13,19H,6-9H2,(H2,20,21,22,25).
What are the key properties of 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 337.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 138002526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).