3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide

C17H21N5O — CID 50961537

IUPAC3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide
SMILESCCCn1cc(NC(=O)c2cccc(CN3CC=CC3)c2)nn1
InChIInChI=1S/C17H21N5O/c1-2-8-22-13-16(19-20-22)18-17(23)15-7-5-6-14(11-15)12-21-9-3-4-10-21/h3-7,11,13H,2,8-10,12H2,1H3,(H,18,23)
InChIKeyPCERJVLIEZESGB-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.31
Rot. Bonds6

About 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide

3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide (PubChem CID 50961537) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide
PubChem CID50961537
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide
SMILESCCCn1cc(NC(=O)c2cccc(CN3CC=CC3)c2)nn1
InChIInChI=1S/C17H21N5O/c1-2-8-22-13-16(19-20-22)18-17(23)15-7-5-6-14(11-15)12-21-9-3-4-10-21/h3-7,11,13H,2,8-10,12H2,1H3,(H,18,23)
InChIKeyPCERJVLIEZESGB-UHFFFAOYSA-N
XLogP2.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide?
The IUPAC name of 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide (CID 50961537) is 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide is CCCn1cc(NC(=O)c2cccc(CN3CC=CC3)c2)nn1.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide?
The InChIKey is PCERJVLIEZESGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-8-22-13-16(19-20-22)18-17(23)15-7-5-6-14(11-15)12-21-9-3-4-10-21/h3-7,11,13H,2,8-10,12H2,1H3,(H,18,23).
What are the key properties of 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide?
3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide has a molecular weight of 311.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyltriazol-4-yl)benzamide is sourced from PubChem (CID 50961537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).