(2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine

C21H34N6O2 — CID 124918062

IUPAC(2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine
SMILESCCOCCN1CCN(c2nnc(-c3cccn3C)n2C[C@@H]2CCOC2)C[C@@H]1C
InChIInChI=1S/C21H34N6O2/c1-4-28-13-11-25-9-10-26(14-17(25)2)21-23-22-20(19-6-5-8-24(19)3)27(21)15-18-7-12-29-16-18/h5-6,8,17-18H,4,7,9-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyHXQYUYOWEPXJMY-ROUUACIJSA-N
MW402.54 g/mol
LogP1.87
Rot. Bonds8

About (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine

(2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine (PubChem CID 124918062) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine
PubChem CID124918062
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name(2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine
SMILESCCOCCN1CCN(c2nnc(-c3cccn3C)n2C[C@@H]2CCOC2)C[C@@H]1C
InChIInChI=1S/C21H34N6O2/c1-4-28-13-11-25-9-10-26(14-17(25)2)21-23-22-20(19-6-5-8-24(19)3)27(21)15-18-7-12-29-16-18/h5-6,8,17-18H,4,7,9-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyHXQYUYOWEPXJMY-ROUUACIJSA-N
XLogP1.87
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine (CID 124918062) is (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine is CCOCCN1CCN(c2nnc(-c3cccn3C)n2C[C@@H]2CCOC2)C[C@@H]1C.
What is the InChIKey of (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine?
The InChIKey is HXQYUYOWEPXJMY-ROUUACIJSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-4-28-13-11-25-9-10-26(14-17(25)2)21-23-22-20(19-6-5-8-24(19)3)27(21)15-18-7-12-29-16-18/h5-6,8,17-18H,4,7,9-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine?
(2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine has a molecular weight of 402.54 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyethyl)-2-methyl-4-[5-(1-methylpyrrol-2-yl)-4-[[(3S)-oxolan-3-yl]methyl]-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 124918062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).