4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole

C21H24N4O2 — CID 56898354

IUPAC4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
SMILESCOc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)C2)c1OC
InChIInChI=1S/C21H24N4O2/c1-26-20-10-6-9-19(21(20)27-2)16-11-12-24(13-16)14-17-15-25(23-22-17)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyKMOPQRLJPMSALE-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.27
Rot. Bonds6

About 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole

4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole (PubChem CID 56898354) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
PubChem CID56898354
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
SMILESCOc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)C2)c1OC
InChIInChI=1S/C21H24N4O2/c1-26-20-10-6-9-19(21(20)27-2)16-11-12-24(13-16)14-17-15-25(23-22-17)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyKMOPQRLJPMSALE-UHFFFAOYSA-N
XLogP3.27
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The IUPAC name of 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole (CID 56898354) is 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole.
What is the SMILES notation for 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The canonical SMILES for 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole is COc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)C2)c1OC.
What is the InChIKey of 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The InChIKey is KMOPQRLJPMSALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-26-20-10-6-9-19(21(20)27-2)16-11-12-24(13-16)14-17-15-25(23-22-17)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole has a molecular weight of 364.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole is sourced from PubChem (CID 56898354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).