4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide

C19H18N6O — CID 91813872

IUPAC4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
SMILESO=C(NCCCc1cnc2ncnn2c1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H18N6O/c26-18(16-5-7-17(8-6-16)24-10-1-2-11-24)20-9-3-4-15-12-21-19-22-14-23-25(19)13-15/h1-2,5-8,10-14H,3-4,9H2,(H,20,26)
InChIKeyJKDIKZIPZZLGAR-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.28
Rot. Bonds6

About 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide

4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide (PubChem CID 91813872) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide.

Molecular Properties

Compound Name4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
PubChem CID91813872
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
SMILESO=C(NCCCc1cnc2ncnn2c1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H18N6O/c26-18(16-5-7-17(8-6-16)24-10-1-2-11-24)20-9-3-4-15-12-21-19-22-14-23-25(19)13-15/h1-2,5-8,10-14H,3-4,9H2,(H,20,26)
InChIKeyJKDIKZIPZZLGAR-UHFFFAOYSA-N
XLogP2.28
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
CID 91813795
N-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926632
N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108542296
N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 84772253
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 122562091
4-phenyl-N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]benzamide
CID 108538421
N-[2-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
N-[2-(4-fluorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9402673
N-(3-piperidin-1-ylpropyl)-4-pyrrol-1-ylbenzamide
CID 11630984
N-(4-piperidin-1-ylbutyl)-4-pyrrol-1-ylbenzamide
CID 110440991

Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
The IUPAC name of 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide (CID 91813872) is 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide.
What is the SMILES notation for 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
The canonical SMILES for 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide is O=C(NCCCc1cnc2ncnn2c1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
The InChIKey is JKDIKZIPZZLGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c26-18(16-5-7-17(8-6-16)24-10-1-2-11-24)20-9-3-4-15-12-21-19-22-14-23-25(19)13-15/h1-2,5-8,10-14H,3-4,9H2,(H,20,26).
What are the key properties of 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide has a molecular weight of 346.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide is sourced from PubChem (CID 91813872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).