2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide

C26H30ClN5O3 — CID 56952399

IUPAC2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
SMILESO=C(Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cc2)c1=O)NC1CCC1
InChIInChI=1S/C26H30ClN5O3/c27-21-4-1-3-20(17-21)25-29-32(26(34)31(25)18-24(33)28-22-5-2-6-22)23-9-7-19(8-10-23)11-12-30-13-15-35-16-14-30/h1,3-4,7-10,17,22H,2,5-6,11-16,18H2,(H,28,33)
InChIKeyPOBDGQNTRZYCOB-UHFFFAOYSA-N
MW496.01 g/mol
LogP2.90
Rot. Bonds8

About 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide

2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide (PubChem CID 56952399) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
PubChem CID56952399
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
SMILESO=C(Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cc2)c1=O)NC1CCC1
InChIInChI=1S/C26H30ClN5O3/c27-21-4-1-3-20(17-21)25-29-32(26(34)31(25)18-24(33)28-22-5-2-6-22)23-9-7-19(8-10-23)11-12-30-13-15-35-16-14-30/h1,3-4,7-10,17,22H,2,5-6,11-16,18H2,(H,28,33)
InChIKeyPOBDGQNTRZYCOB-UHFFFAOYSA-N
XLogP2.90
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide (CID 56952399) is 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide is O=C(Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cc2)c1=O)NC1CCC1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide?
The InChIKey is POBDGQNTRZYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c27-21-4-1-3-20(17-21)25-29-32(26(34)31(25)18-24(33)28-22-5-2-6-22)23-9-7-19(8-10-23)11-12-30-13-15-35-16-14-30/h1,3-4,7-10,17,22H,2,5-6,11-16,18H2,(H,28,33).
What are the key properties of 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide?
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide has a molecular weight of 496.01 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide is sourced from PubChem (CID 56952399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).