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

C28H36N4O3 — CID 159366764

IUPAC1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4C)cc3)nn2CC(=O)CC(C)C)c1
InChIInChI=1S/C28H36N4O3/c1-20(2)16-25(33)18-32-28(24-6-5-7-26(17-24)34-4)29-27(30-32)23-10-8-22(9-11-23)12-13-31-14-15-35-19-21(31)3/h5-11,17,20-21H,12-16,18-19H2,1-4H3
InChIKeyLJFNWYXHKNMPBU-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.50
Rot. Bonds10

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

1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one (PubChem CID 159366764) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one
PubChem CID159366764
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4C)cc3)nn2CC(=O)CC(C)C)c1
InChIInChI=1S/C28H36N4O3/c1-20(2)16-25(33)18-32-28(24-6-5-7-26(17-24)34-4)29-27(30-32)23-10-8-22(9-11-23)12-13-31-14-15-35-19-21(31)3/h5-11,17,20-21H,12-16,18-19H2,1-4H3
InChIKeyLJFNWYXHKNMPBU-UHFFFAOYSA-N
XLogP4.50
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011
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-[2-(3-methoxyphenyl)-6-[3-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59511779
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
3-[5-(4-methoxyphenyl)furan-2-yl]-1-(3-methylmorpholin-4-yl)propan-1-one
CID 56811975
N-[2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]ethyl]morpholine-4-carboxamide
CID 110314831
2-(4-methoxyphenyl)-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-N-propan-2-ylacetamide
CID 46111582

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
The IUPAC name of 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) is 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one is COc1cccc(-c2nc(-c3ccc(CCN4CCOCC4C)cc3)nn2CC(=O)CC(C)C)c1.
What is the InChIKey of 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
The InChIKey is LJFNWYXHKNMPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-20(2)16-25(33)18-32-28(24-6-5-7-26(17-24)34-4)29-27(30-32)23-10-8-22(9-11-23)12-13-31-14-15-35-19-21(31)3/h5-11,17,20-21H,12-16,18-19H2,1-4H3.
What are the key properties of 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one?
1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one has a molecular weight of 476.62 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 159366764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).