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

C20H22FN5O4S — CID 155526639

IUPAC2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3F)n2N)cc(OC)c1OC
InChIInChI=1S/C20H22FN5O4S/c1-11-5-6-14(13(21)7-11)23-17(27)10-31-20-25-24-19(26(20)22)12-8-15(28-2)18(30-4)16(9-12)29-3/h5-9H,10,22H2,1-4H3,(H,23,27)
InChIKeyJHHFNFNCYSFJDX-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.86
Rot. Bonds8

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

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 155526639) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
PubChem CID155526639
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3F)n2N)cc(OC)c1OC
InChIInChI=1S/C20H22FN5O4S/c1-11-5-6-14(13(21)7-11)23-17(27)10-31-20-25-24-19(26(20)22)12-8-15(28-2)18(30-4)16(9-12)29-3/h5-9H,10,22H2,1-4H3,(H,23,27)
InChIKeyJHHFNFNCYSFJDX-UHFFFAOYSA-N
XLogP2.86
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 1995603
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CID 2219428
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CID 2682574
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide (CID 155526639) is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide is COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3F)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
The InChIKey is JHHFNFNCYSFJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-11-5-6-14(13(21)7-11)23-17(27)10-31-20-25-24-19(26(20)22)12-8-15(28-2)18(30-4)16(9-12)29-3/h5-9H,10,22H2,1-4H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 447.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 155526639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).