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

C26H33N5O3 — CID 86581169

IUPAC2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C26H33N5O3/c1-19(2)27-24(32)18-31-26(22-5-4-6-23(17-22)33-3)28-25(29-31)21-9-7-20(8-10-21)11-12-30-13-15-34-16-14-30/h4-10,17,19H,11-16,18H2,1-3H3,(H,27,32)
InChIKeyYWUAHCWRCFPIKQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.02
Rot. Bonds9

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

2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 86581169) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID86581169
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C26H33N5O3/c1-19(2)27-24(32)18-31-26(22-5-4-6-23(17-22)33-3)28-25(29-31)21-9-7-20(8-10-21)11-12-30-13-15-34-16-14-30/h4-10,17,19H,11-16,18H2,1-3H3,(H,27,32)
InChIKeyYWUAHCWRCFPIKQ-UHFFFAOYSA-N
XLogP3.02
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 86581169) is 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCOCC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is YWUAHCWRCFPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-19(2)27-24(32)18-31-26(22-5-4-6-23(17-22)33-3)28-25(29-31)21-9-7-20(8-10-21)11-12-30-13-15-34-16-14-30/h4-10,17,19H,11-16,18H2,1-3H3,(H,27,32).
What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 463.58 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86581169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).