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

C23H26N4O4 — CID 134805264

IUPAC[5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc(OCc2nnc(C(=O)N3CCC[C@@H]3C)n2-c2ccccc2)c1
InChIInChI=1S/C23H26N4O4/c1-16-8-7-11-26(16)23(28)22-25-24-21(27(22)17-9-5-4-6-10-17)15-31-20-13-18(29-2)12-19(14-20)30-3/h4-6,9-10,12-14,16H,7-8,11,15H2,1-3H3/t16-/m0/s1
InChIKeyGCRXOJVIBWDURX-INIZCTEOSA-N
MW422.49 g/mol
LogP3.49
Rot. Bonds7

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

[5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 134805264) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID134805264
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc(OCc2nnc(C(=O)N3CCC[C@@H]3C)n2-c2ccccc2)c1
InChIInChI=1S/C23H26N4O4/c1-16-8-7-11-26(16)23(28)22-25-24-21(27(22)17-9-5-4-6-10-17)15-31-20-13-18(29-2)12-19(14-20)30-3/h4-6,9-10,12-14,16H,7-8,11,15H2,1-3H3/t16-/m0/s1
InChIKeyGCRXOJVIBWDURX-INIZCTEOSA-N
XLogP3.49
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 134805264) is [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is COc1cc(OC)cc(OCc2nnc(C(=O)N3CCC[C@@H]3C)n2-c2ccccc2)c1.
What is the InChIKey of [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is GCRXOJVIBWDURX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16-8-7-11-26(16)23(28)22-25-24-21(27(22)17-9-5-4-6-10-17)15-31-20-13-18(29-2)12-19(14-20)30-3/h4-6,9-10,12-14,16H,7-8,11,15H2,1-3H3/t16-/m0/s1.
What are the key properties of [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
[5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 422.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134805264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).