1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide

C23H26ClN5O3 — CID 42920104

IUPAC1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)N2CCOCC2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-16-26-22(27-29(16)19-7-5-18(24)6-8-19)23(30)25-15-21(28-11-13-32-14-12-28)17-3-9-20(31-2)10-4-17/h3-10,21H,11-15H2,1-2H3,(H,25,30)
InChIKeyZZGPMJQTQFIYIS-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.04
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 42920104) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID42920104
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)N2CCOCC2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-16-26-22(27-29(16)19-7-5-18(24)6-8-19)23(30)25-15-21(28-11-13-32-14-12-28)17-3-9-20(31-2)10-4-17/h3-10,21H,11-15H2,1-2H3,(H,25,30)
InChIKeyZZGPMJQTQFIYIS-UHFFFAOYSA-N
XLogP3.04
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 42920104) is 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide is COc1ccc(C(CNC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)N2CCOCC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZZGPMJQTQFIYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-16-26-22(27-29(16)19-7-5-18(24)6-8-19)23(30)25-15-21(28-11-13-32-14-12-28)17-3-9-20(31-2)10-4-17/h3-10,21H,11-15H2,1-2H3,(H,25,30).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42920104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).