2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

C17H11ClF4N4OS — CID 3290506

IUPAC2-chloro-6-fluoro-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)c1c(F)cccc1Cl
InChIInChI=1S/C17H11ClF4N4OS/c18-11-5-2-6-12(19)14(11)15(27)23-8-13-24-25-16(28)26(13)10-4-1-3-9(7-10)17(20,21)22/h1-7H,8H2,(H,23,27)(H,25,28)
InChIKeyMXEXLWLYBRTAOQ-UHFFFAOYSA-N
MW430.81 g/mol
LogP4.67
Rot. Bonds4

About 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3290506) has the molecular formula C17H11ClF4N4OS and a molecular weight of 430.81 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3290506
Molecular FormulaC17H11ClF4N4OS
Molecular Weight430.81 g/mol
Exact Mass430.03
IUPAC Name2-chloro-6-fluoro-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)c1c(F)cccc1Cl
InChIInChI=1S/C17H11ClF4N4OS/c18-11-5-2-6-12(19)14(11)15(27)23-8-13-24-25-16(28)26(13)10-4-1-3-9(7-10)17(20,21)22/h1-7H,8H2,(H,23,27)(H,25,28)
InChIKeyMXEXLWLYBRTAOQ-UHFFFAOYSA-N
XLogP4.67
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 54.67
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-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 3290506) is 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-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)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is MXEXLWLYBRTAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4OS/c18-11-5-2-6-12(19)14(11)15(27)23-8-13-24-25-16(28)26(13)10-4-1-3-9(7-10)17(20,21)22/h1-7H,8H2,(H,23,27)(H,25,28).
What are the key properties of 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 430.81 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3290506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).