3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

C19H17F3N4OS — CID 4086271

IUPAC3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H17F3N4OS/c1-11-6-7-13(8-12(11)2)17(27)23-10-16-24-25-18(28)26(16)15-5-3-4-14(9-15)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyCHLRSBFCLNSDMA-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.50
Rot. Bonds4

About 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4086271) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4086271
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H17F3N4OS/c1-11-6-7-13(8-12(11)2)17(27)23-10-16-24-25-18(28)26(16)15-5-3-4-14(9-15)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyCHLRSBFCLNSDMA-UHFFFAOYSA-N
XLogP4.50
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 4086271) is 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is CHLRSBFCLNSDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c1-11-6-7-13(8-12(11)2)17(27)23-10-16-24-25-18(28)26(16)15-5-3-4-14(9-15)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,27)(H,25,28).
What are the key properties of 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 406.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4086271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).