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

C17H11Cl2F3N4OS — CID 5191111

IUPAC2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2F3N4OS/c18-10-4-5-13(19)12(7-10)15(27)23-8-14-24-25-16(28)26(14)11-3-1-2-9(6-11)17(20,21)22/h1-7H,8H2,(H,23,27)(H,25,28)
InChIKeyHFVKJQTXYPNZAC-UHFFFAOYSA-N
MW447.27 g/mol
LogP5.19
Rot. Bonds4

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

2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5191111) has the molecular formula C17H11Cl2F3N4OS and a molecular weight of 447.27 g/mol. Its IUPAC name is 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID5191111
Molecular FormulaC17H11Cl2F3N4OS
Molecular Weight447.27 g/mol
Exact Mass446.00
IUPAC Name2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2F3N4OS/c18-10-4-5-13(19)12(7-10)15(27)23-8-14-24-25-16(28)26(14)11-3-1-2-9(6-11)17(20,21)22/h1-7H,8H2,(H,23,27)(H,25,28)
InChIKeyHFVKJQTXYPNZAC-UHFFFAOYSA-N
XLogP5.19
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 55.19
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 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 5191111) is 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is HFVKJQTXYPNZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4OS/c18-10-4-5-13(19)12(7-10)15(27)23-8-14-24-25-16(28)26(14)11-3-1-2-9(6-11)17(20,21)22/h1-7H,8H2,(H,23,27)(H,25,28).
What are the key properties of 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 447.27 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5191111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).