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

C21H21ClN4O2 — CID 134806579

IUPAC[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C21H21ClN4O2/c1-15-6-5-13-25(15)21(27)20-24-23-19(26(20)17-7-3-2-4-8-17)14-28-18-11-9-16(22)10-12-18/h2-4,7-12,15H,5-6,13-14H2,1H3/t15-/m0/s1
InChIKeyKIADORIFDFVOLK-HNNXBMFYSA-N
MW396.88 g/mol
LogP4.12
Rot. Bonds5

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

[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 134806579) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID134806579
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CCCN1C(=O)c1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C21H21ClN4O2/c1-15-6-5-13-25(15)21(27)20-24-23-19(26(20)17-7-3-2-4-8-17)14-28-18-11-9-16(22)10-12-18/h2-4,7-12,15H,5-6,13-14H2,1H3/t15-/m0/s1
InChIKeyKIADORIFDFVOLK-HNNXBMFYSA-N
XLogP4.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 134806579) is [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is C[C@H]1CCCN1C(=O)c1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is KIADORIFDFVOLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-15-6-5-13-25(15)21(27)20-24-23-19(26(20)17-7-3-2-4-8-17)14-28-18-11-9-16(22)10-12-18/h2-4,7-12,15H,5-6,13-14H2,1H3/t15-/m0/s1.
What are the key properties of [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 396.88 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134806579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).