[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone

C20H20N4O — CID 17052372

IUPAC[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2nc(C(=O)N3CCCC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H20N4O/c1-15-9-11-17(12-10-15)24-19(16-7-3-2-4-8-16)21-18(22-24)20(25)23-13-5-6-14-23/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyAHBVUFGJZSXDTR-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.48
Rot. Bonds3

About [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone

[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 17052372) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID17052372
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2nc(C(=O)N3CCCC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H20N4O/c1-15-9-11-17(12-10-15)24-19(16-7-3-2-4-8-16)21-18(22-24)20(25)23-13-5-6-14-23/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyAHBVUFGJZSXDTR-UHFFFAOYSA-N
XLogP3.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone (CID 17052372) is [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-n2nc(C(=O)N3CCCC3)nc2-c2ccccc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AHBVUFGJZSXDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-15-9-11-17(12-10-15)24-19(16-7-3-2-4-8-16)21-18(22-24)20(25)23-13-5-6-14-23/h2-4,7-12H,5-6,13-14H2,1H3.
What are the key properties of [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 332.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 17052372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).