formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide

C21H24N6O3 — CID 154911031

IUPACformic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide
SMILESCN1CCC(N(C)C(=O)c2cccc(-c3ccc(-n4cnnc4)nc3)c2)C1.O=CO
InChIInChI=1S/C20H22N6O.CH2O2/c1-24-9-8-18(12-24)25(2)20(27)16-5-3-4-15(10-16)17-6-7-19(21-11-17)26-13-22-23-14-26;2-1-3/h3-7,10-11,13-14,18H,8-9,12H2,1-2H3;1H,(H,2,3)
InChIKeySOIOWMRMMXMXJL-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.81
Rot. Bonds4

About formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide

formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide (PubChem CID 154911031) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Nameformic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide
PubChem CID154911031
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Nameformic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide
SMILESCN1CCC(N(C)C(=O)c2cccc(-c3ccc(-n4cnnc4)nc3)c2)C1.O=CO
InChIInChI=1S/C20H22N6O.CH2O2/c1-24-9-8-18(12-24)25(2)20(27)16-5-3-4-15(10-16)17-6-7-19(21-11-17)26-13-22-23-14-26;2-1-3/h3-7,10-11,13-14,18H,8-9,12H2,1-2H3;1H,(H,2,3)
InChIKeySOIOWMRMMXMXJL-UHFFFAOYSA-N
XLogP1.81
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide?
The IUPAC name of formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide (CID 154911031) is formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide?
The canonical SMILES for formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide is CN1CCC(N(C)C(=O)c2cccc(-c3ccc(-n4cnnc4)nc3)c2)C1.O=CO.
What is the InChIKey of formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide?
The InChIKey is SOIOWMRMMXMXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O.CH2O2/c1-24-9-8-18(12-24)25(2)20(27)16-5-3-4-15(10-16)17-6-7-19(21-11-17)26-13-22-23-14-26;2-1-3/h3-7,10-11,13-14,18H,8-9,12H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide?
formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 154911031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).