2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

C20H19ClF3N5O2S — CID 3391562

IUPAC2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)c1
InChIInChI=1S/C20H19ClF3N5O2S/c1-11(2)31-14-5-3-4-12(8-14)18-27-28-19(29(18)25)32-10-17(30)26-16-9-13(20(22,23)24)6-7-15(16)21/h3-9,11H,10,25H2,1-2H3,(H,26,30)
InChIKeyPRINMXNBQCOGCF-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.85
Rot. Bonds7

About 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 3391562) has the molecular formula C20H19ClF3N5O2S and a molecular weight of 485.92 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID3391562
Molecular FormulaC20H19ClF3N5O2S
Molecular Weight485.92 g/mol
Exact Mass485.09
IUPAC Name2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)c1
InChIInChI=1S/C20H19ClF3N5O2S/c1-11(2)31-14-5-3-4-12(8-14)18-27-28-19(29(18)25)32-10-17(30)26-16-9-13(20(22,23)24)6-7-15(16)21/h3-9,11H,10,25H2,1-2H3,(H,26,30)
InChIKeyPRINMXNBQCOGCF-UHFFFAOYSA-N
XLogP4.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301705
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2041431
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3819905
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1105391
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2034480
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306148
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725873
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16649127
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3973893
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1295623

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 3391562) is 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PRINMXNBQCOGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2S/c1-11(2)31-14-5-3-4-12(8-14)18-27-28-19(29(18)25)32-10-17(30)26-16-9-13(20(22,23)24)6-7-15(16)21/h3-9,11H,10,25H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 485.92 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3391562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).