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

C20H22FN5O4 — CID 162654997

IUPAC2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCOc1cc(-c2nc(N)n(CC(=O)Nc3ccc(C)cc3F)n2)cc(OC)c1OC
InChIInChI=1S/C20H22FN5O4/c1-11-5-6-14(13(21)7-11)23-17(27)10-26-20(22)24-19(25-26)12-8-15(28-2)18(30-4)16(9-12)29-3/h5-9H,10H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyFAWPGUFKLPSRIH-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.64
Rot. Bonds7

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

2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 162654997) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
PubChem CID162654997
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCOc1cc(-c2nc(N)n(CC(=O)Nc3ccc(C)cc3F)n2)cc(OC)c1OC
InChIInChI=1S/C20H22FN5O4/c1-11-5-6-14(13(21)7-11)23-17(27)10-26-20(22)24-19(25-26)12-8-15(28-2)18(30-4)16(9-12)29-3/h5-9H,10H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyFAWPGUFKLPSRIH-UHFFFAOYSA-N
XLogP2.64
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.64
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-(2-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide (CID 162654997) is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide is COc1cc(-c2nc(N)n(CC(=O)Nc3ccc(C)cc3F)n2)cc(OC)c1OC.
What is the InChIKey of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide?
The InChIKey is FAWPGUFKLPSRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-11-5-6-14(13(21)7-11)23-17(27)10-26-20(22)24-19(25-26)12-8-15(28-2)18(30-4)16(9-12)29-3/h5-9H,10H2,1-4H3,(H,23,27)(H2,22,24,25).
What are the key properties of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide?
2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 415.43 g/mol, XLogP of 2.64, 7 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-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 162654997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).