3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C20H26N6O3 — CID 154567498

IUPAC3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2-c2ccccc2OCCCCN2CCOCC2)[nH]1
InChIInChI=1S/C20H26N6O3/c27-20-22-18(23-24-20)15-26-9-7-21-19(26)16-5-1-2-6-17(16)29-12-4-3-8-25-10-13-28-14-11-25/h1-2,5-7,9H,3-4,8,10-15H2,(H2,22,23,24,27)
InChIKeyOKBPNBKPOXUKSI-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.50
Rot. Bonds9

About 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 154567498) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID154567498
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2-c2ccccc2OCCCCN2CCOCC2)[nH]1
InChIInChI=1S/C20H26N6O3/c27-20-22-18(23-24-20)15-26-9-7-21-19(26)16-5-1-2-6-17(16)29-12-4-3-8-25-10-13-28-14-11-25/h1-2,5-7,9H,3-4,8,10-15H2,(H2,22,23,24,27)
InChIKeyOKBPNBKPOXUKSI-UHFFFAOYSA-N
XLogP1.50
TPSA101.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-morpholin-4-ylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403663
3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 146037988
4-[6-(2-methylphenoxy)hexyl]morpholine
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2-(6-morpholin-4-ylhexoxy)phenol
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CID 2993517
4-[4-(2-propoxyphenoxy)butyl]morpholine;hydrochloride
CID 2994701
3-[[2-(8-methoxyquinolin-2-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 146046045
1-methyl-4-[4-[2-(1H-pyrazol-5-yl)phenoxy]butyl]piperazine
CID 13054183
5-[3-(2-morpholin-4-ylethoxy)-2-oxo-1-pyridinyl]pentanoic acid
CID 82151552
4-[3-[2-(3-morpholin-4-ylpropoxy)phenyl]propyl]morpholine
CID 170869645

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 154567498) is 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(Cn2ccnc2-c2ccccc2OCCCCN2CCOCC2)[nH]1.
What is the InChIKey of 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is OKBPNBKPOXUKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c27-20-22-18(23-24-20)15-26-9-7-21-19(26)16-5-1-2-6-17(16)29-12-4-3-8-25-10-13-28-14-11-25/h1-2,5-7,9H,3-4,8,10-15H2,(H2,22,23,24,27).
What are the key properties of 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 398.47 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-morpholin-4-ylbutoxy)phenyl]imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 154567498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).