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

C26H33N5O2 — CID 71555354

IUPAC2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCCC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C26H33N5O2/c1-19(2)27-24(32)18-31-26(22-7-6-8-23(17-22)33-3)28-25(29-31)21-11-9-20(10-12-21)13-16-30-14-4-5-15-30/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H,27,32)
InChIKeyKLICWWUYLKQZMM-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.78
Rot. Bonds9

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

2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555354) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555354
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCCC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C26H33N5O2/c1-19(2)27-24(32)18-31-26(22-7-6-8-23(17-22)33-3)28-25(29-31)21-11-9-20(10-12-21)13-16-30-14-4-5-15-30/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H,27,32)
InChIKeyKLICWWUYLKQZMM-UHFFFAOYSA-N
XLogP3.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555354) is 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-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-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCCC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is KLICWWUYLKQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19(2)27-24(32)18-31-26(22-7-6-8-23(17-22)33-3)28-25(29-31)21-11-9-20(10-12-21)13-16-30-14-4-5-15-30/h6-12,17,19H,4-5,13-16,18H2,1-3H3,(H,27,32).
What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 447.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).