2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

C14H13F3N4O3S — CID 2533105

IUPAC2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C14H13F3N4O3S/c1-21-12(14(15,16)17)19-20-13(21)25-7-10(22)18-11(23)8-5-3-4-6-9(8)24-2/h3-6H,7H2,1-2H3,(H,18,22,23)
InChIKeyVDZRMHXNQGYYHE-UHFFFAOYSA-N
MW374.34 g/mol
LogP1.89
Rot. Bonds5

About 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (PubChem CID 2533105) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
PubChem CID2533105
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC Name2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C14H13F3N4O3S/c1-21-12(14(15,16)17)19-20-13(21)25-7-10(22)18-11(23)8-5-3-4-6-9(8)24-2/h3-6H,7H2,1-2H3,(H,18,22,23)
InChIKeyVDZRMHXNQGYYHE-UHFFFAOYSA-N
XLogP1.89
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
The IUPAC name of 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (CID 2533105) is 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is COc1ccccc1C(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
The InChIKey is VDZRMHXNQGYYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c1-21-12(14(15,16)17)19-20-13(21)25-7-10(22)18-11(23)8-5-3-4-6-9(8)24-2/h3-6H,7H2,1-2H3,(H,18,22,23).
What are the key properties of 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?
2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide has a molecular weight of 374.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is sourced from PubChem (CID 2533105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).