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

C25H30ClN5O3 — CID 86581452

IUPAC2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C25H30ClN5O3/c1-18(2)27-24(32)17-23-28-31(25(33)30(23)22-5-3-4-20(26)16-22)21-8-6-19(7-9-21)10-11-29-12-14-34-15-13-29/h3-9,16,18H,10-15,17H2,1-2H3,(H,27,32)
InChIKeyDUJAHGPGONVCLJ-UHFFFAOYSA-N
MW484.00 g/mol
LogP2.62
Rot. Bonds8

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

2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 86581452) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
PubChem CID86581452
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C25H30ClN5O3/c1-18(2)27-24(32)17-23-28-31(25(33)30(23)22-5-3-4-20(26)16-22)21-8-6-19(7-9-21)10-11-29-12-14-34-15-13-29/h3-9,16,18H,10-15,17H2,1-2H3,(H,27,32)
InChIKeyDUJAHGPGONVCLJ-UHFFFAOYSA-N
XLogP2.62
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 86581452) is 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is DUJAHGPGONVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-18(2)27-24(32)17-23-28-31(25(33)30(23)22-5-3-4-20(26)16-22)21-8-6-19(7-9-21)10-11-29-12-14-34-15-13-29/h3-9,16,18H,10-15,17H2,1-2H3,(H,27,32).
What are the key properties of 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 484.00 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86581452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).