2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide

C19H18N6O — CID 72868923

IUPAC2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1cc(C#N)cc1-c1nc(CC(N)=O)nn1-c1cccc2c1CCC2
InChIInChI=1S/C19H18N6O/c1-24-11-12(10-20)8-16(24)19-22-18(9-17(21)26)23-25(19)15-7-3-5-13-4-2-6-14(13)15/h3,5,7-8,11H,2,4,6,9H2,1H3,(H2,21,26)
InChIKeyCUGLDQLIDGYFQG-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.66
Rot. Bonds4

About 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide

2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 72868923) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID72868923
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1cc(C#N)cc1-c1nc(CC(N)=O)nn1-c1cccc2c1CCC2
InChIInChI=1S/C19H18N6O/c1-24-11-12(10-20)8-16(24)19-22-18(9-17(21)26)23-25(19)15-7-3-5-13-4-2-6-14(13)15/h3,5,7-8,11H,2,4,6,9H2,1H3,(H2,21,26)
InChIKeyCUGLDQLIDGYFQG-UHFFFAOYSA-N
XLogP1.66
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide (CID 72868923) is 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide is Cn1cc(C#N)cc1-c1nc(CC(N)=O)nn1-c1cccc2c1CCC2.
What is the InChIKey of 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is CUGLDQLIDGYFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-24-11-12(10-20)8-16(24)19-22-18(9-17(21)26)23-25(19)15-7-3-5-13-4-2-6-14(13)15/h3,5,7-8,11H,2,4,6,9H2,1H3,(H2,21,26).
What are the key properties of 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide?
2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 346.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyano-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72868923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).