N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H13F3N4O2S — CID 2533244

IUPACN-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C13H13F3N4O2S/c1-20-11(13(14,15)16)18-19-12(20)23-7-10(21)17-8-5-3-4-6-9(8)22-2/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyDLMCJMPNHLZMKZ-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.57
Rot. Bonds5

About N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2533244) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2533244
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC NameN-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C13H13F3N4O2S/c1-20-11(13(14,15)16)18-19-12(20)23-7-10(21)17-8-5-3-4-6-9(8)22-2/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyDLMCJMPNHLZMKZ-UHFFFAOYSA-N
XLogP2.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2533244) is N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DLMCJMPNHLZMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-20-11(13(14,15)16)18-19-12(20)23-7-10(21)17-8-5-3-4-6-9(8)22-2/h3-6H,7H2,1-2H3,(H,17,21).
What are the key properties of N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 346.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).