(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone

C13H14N4O — CID 56593025

IUPAC(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)n1ncc(-c2ccccc2)n1
InChIInChI=1S/C13H14N4O/c18-13(16-8-4-5-9-16)17-14-10-12(15-17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyLTXNZDVTGLVMNQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.01
Rot. Bonds1

About (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone

(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 56593025) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID56593025
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)n1ncc(-c2ccccc2)n1
InChIInChI=1S/C13H14N4O/c18-13(16-8-4-5-9-16)17-14-10-12(15-17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyLTXNZDVTGLVMNQ-UHFFFAOYSA-N
XLogP2.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone (CID 56593025) is (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)n1ncc(-c2ccccc2)n1.
What is the InChIKey of (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is LTXNZDVTGLVMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-13(16-8-4-5-9-16)17-14-10-12(15-17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone?
(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 242.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56593025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).