1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one

C29H38N4O3 — CID 159563805

IUPAC1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one
SMILESCCC1COCCN1CCc1ccc(-c2nc(-c3cccc(OC)c3)n(CC(=O)CC(C)C)n2)cc1
InChIInChI=1S/C29H38N4O3/c1-5-25-20-36-16-15-32(25)14-13-22-9-11-23(12-10-22)28-30-29(24-7-6-8-27(18-24)35-4)33(31-28)19-26(34)17-21(2)3/h6-12,18,21,25H,5,13-17,19-20H2,1-4H3
InChIKeyMGYLVHROVXJSCK-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.89
Rot. Bonds11

About 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one

1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one (PubChem CID 159563805) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one
PubChem CID159563805
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one
SMILESCCC1COCCN1CCc1ccc(-c2nc(-c3cccc(OC)c3)n(CC(=O)CC(C)C)n2)cc1
InChIInChI=1S/C29H38N4O3/c1-5-25-20-36-16-15-32(25)14-13-22-9-11-23(12-10-22)28-30-29(24-7-6-8-27(18-24)35-4)33(31-28)19-26(34)17-21(2)3/h6-12,18,21,25H,5,13-17,19-20H2,1-4H3
InChIKeyMGYLVHROVXJSCK-UHFFFAOYSA-N
XLogP4.89
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one
CID 159366764
2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555507
1-[2-(3-methoxyphenyl)-4-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 158557400
1-[4,5-dibromo-2-(3-methoxyphenyl)imidazol-1-yl]-4-methylpentan-2-one
CID 159499235
2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581025
4-(3-methoxyphenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 146813823
2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 16878971
1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 159971276
N-[2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]ethyl]-3-methylbenzamide
CID 110314788
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 51070477
4-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzoic acid
CID 106793496
2-[2-(3-methoxyphenyl)-6-[3-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59511779

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one (CID 159563805) is 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one is CCC1COCCN1CCc1ccc(-c2nc(-c3cccc(OC)c3)n(CC(=O)CC(C)C)n2)cc1.
What is the InChIKey of 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
The InChIKey is MGYLVHROVXJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-5-25-20-36-16-15-32(25)14-13-22-9-11-23(12-10-22)28-30-29(24-7-6-8-27(18-24)35-4)33(31-28)19-26(34)17-21(2)3/h6-12,18,21,25H,5,13-17,19-20H2,1-4H3.
What are the key properties of 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one has a molecular weight of 490.65 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(3-ethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 159563805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).