3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C16H14N4O2 — CID 69139365

IUPAC3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]c(Cc2ccccc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H14N4O2/c21-14(15(22)16-18-10-19-20-16)8-12-7-13(17-9-12)6-11-4-2-1-3-5-11/h1-5,7,9-10,17H,6,8H2,(H,18,19,20)
InChIKeyPGZHBFCYFOWHBJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.72
Rot. Bonds6

About 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69139365) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69139365
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]c(Cc2ccccc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H14N4O2/c21-14(15(22)16-18-10-19-20-16)8-12-7-13(17-9-12)6-11-4-2-1-3-5-11/h1-5,7,9-10,17H,6,8H2,(H,18,19,20)
InChIKeyPGZHBFCYFOWHBJ-UHFFFAOYSA-N
XLogP1.72
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138936
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139360
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
3-[5-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141285
3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138229
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
3-[5-[(3-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137990
3-[4-(benzenesulfonyl)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138313
3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138919
3-[5-[(2-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140003
3-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141651

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69139365) is 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1c[nH]c(Cc2ccccc2)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is PGZHBFCYFOWHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-14(15(22)16-18-10-19-20-16)8-12-7-13(17-9-12)6-11-4-2-1-3-5-11/h1-5,7,9-10,17H,6,8H2,(H,18,19,20).
What are the key properties of 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 294.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).