3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine

C21H25N5O — CID 134804177

IUPAC3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccccc1CN1CCC(Cc2nc(-c3cccnc3)n[nH]2)C1
InChIInChI=1S/C21H25N5O/c1-2-27-19-8-4-3-6-18(19)15-26-11-9-16(14-26)12-20-23-21(25-24-20)17-7-5-10-22-13-17/h3-8,10,13,16H,2,9,11-12,14-15H2,1H3,(H,23,24,25)
InChIKeyWCMWDWVVZIBRBK-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.33
Rot. Bonds7

About 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine

3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 134804177) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID134804177
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccccc1CN1CCC(Cc2nc(-c3cccnc3)n[nH]2)C1
InChIInChI=1S/C21H25N5O/c1-2-27-19-8-4-3-6-18(19)15-26-11-9-16(14-26)12-20-23-21(25-24-20)17-7-5-10-22-13-17/h3-8,10,13,16H,2,9,11-12,14-15H2,1H3,(H,23,24,25)
InChIKeyWCMWDWVVZIBRBK-UHFFFAOYSA-N
XLogP3.33
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 134804177) is 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine is CCOc1ccccc1CN1CCC(Cc2nc(-c3cccnc3)n[nH]2)C1.
What is the InChIKey of 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WCMWDWVVZIBRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-2-27-19-8-4-3-6-18(19)15-26-11-9-16(14-26)12-20-23-21(25-24-20)17-7-5-10-22-13-17/h3-8,10,13,16H,2,9,11-12,14-15H2,1H3,(H,23,24,25).
What are the key properties of 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine?
3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 363.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 134804177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).