2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide

C22H27N5O4 — CID 162647699

IUPAC2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide
SMILESCCCc1ccc(NC(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)nc2N)cc1
InChIInChI=1S/C22H27N5O4/c1-5-6-14-7-9-16(10-8-14)24-19(28)13-27-22(23)25-21(26-27)15-11-17(29-2)20(31-4)18(12-15)30-3/h7-12H,5-6,13H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyMSJHBWOOYBVVQX-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.14
Rot. Bonds9

About 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide

2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide (PubChem CID 162647699) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide
PubChem CID162647699
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide
SMILESCCCc1ccc(NC(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)nc2N)cc1
InChIInChI=1S/C22H27N5O4/c1-5-6-14-7-9-16(10-8-14)24-19(28)13-27-22(23)25-21(26-27)15-11-17(29-2)20(31-4)18(12-15)30-3/h7-12H,5-6,13H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyMSJHBWOOYBVVQX-UHFFFAOYSA-N
XLogP3.14
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide?
The IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide (CID 162647699) is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide?
The canonical SMILES for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide is CCCc1ccc(NC(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)nc2N)cc1.
What is the InChIKey of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide?
The InChIKey is MSJHBWOOYBVVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-5-6-14-7-9-16(10-8-14)24-19(28)13-27-22(23)25-21(26-27)15-11-17(29-2)20(31-4)18(12-15)30-3/h7-12H,5-6,13H2,1-4H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide?
2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-propylphenyl)acetamide is sourced from PubChem (CID 162647699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).