[(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone

C21H22N4O2 — CID 134805922

IUPAC[(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-16-9-8-14-24(16)21(26)20-23-22-19(15-27-18-12-6-3-7-13-18)25(20)17-10-4-2-5-11-17/h2-7,10-13,16H,8-9,14-15H2,1H3/t16-/m0/s1
InChIKeyZCNBNAFJVOCZCZ-INIZCTEOSA-N
MW362.43 g/mol
LogP3.47
Rot. Bonds5

About [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone

[(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone (PubChem CID 134805922) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone
PubChem CID134805922
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-16-9-8-14-24(16)21(26)20-23-22-19(15-27-18-12-6-3-7-13-18)25(20)17-10-4-2-5-11-17/h2-7,10-13,16H,8-9,14-15H2,1H3/t16-/m0/s1
InChIKeyZCNBNAFJVOCZCZ-INIZCTEOSA-N
XLogP3.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone (CID 134805922) is [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone is C[C@H]1CCCN1C(=O)c1nnc(COc2ccccc2)n1-c1ccccc1.
What is the InChIKey of [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is ZCNBNAFJVOCZCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-16-9-8-14-24(16)21(26)20-23-22-19(15-27-18-12-6-3-7-13-18)25(20)17-10-4-2-5-11-17/h2-7,10-13,16H,8-9,14-15H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone?
[(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylpyrrolidin-1-yl]-[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 134805922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).