2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H22F3N5O3S — CID 2233643

IUPAC2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C22H22F3N5O3S/c1-13-7-8-17(33-3)16(9-13)27-20(32)12-34-21-29-28-18(30(21)2)11-19(31)26-15-6-4-5-14(10-15)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyKQIODNJOISGJKG-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.06
Rot. Bonds8

About 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2233643) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2233643
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C22H22F3N5O3S/c1-13-7-8-17(33-3)16(9-13)27-20(32)12-34-21-29-28-18(30(21)2)11-19(31)26-15-6-4-5-14(10-15)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyKQIODNJOISGJKG-UHFFFAOYSA-N
XLogP4.06
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2233643) is 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C.
What is the InChIKey of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KQIODNJOISGJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-13-7-8-17(33-3)16(9-13)27-20(32)12-34-21-29-28-18(30(21)2)11-19(31)26-15-6-4-5-14(10-15)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 493.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2233643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).