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

C16H11ClF2N4OS — CID 4144068

IUPAC2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C16H11ClF2N4OS/c17-11-2-1-3-12(19)14(11)15(24)20-8-13-21-22-16(25)23(13)10-6-4-9(18)5-7-10/h1-7H,8H2,(H,20,24)(H,22,25)
InChIKeyRJMWTWBRITZURX-UHFFFAOYSA-N
MW380.81 g/mol
LogP3.79
Rot. Bonds4

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

2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4144068) has the molecular formula C16H11ClF2N4OS and a molecular weight of 380.81 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4144068
Molecular FormulaC16H11ClF2N4OS
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC Name2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C16H11ClF2N4OS/c17-11-2-1-3-12(19)14(11)15(24)20-8-13-21-22-16(25)23(13)10-6-4-9(18)5-7-10/h1-7H,8H2,(H,20,24)(H,22,25)
InChIKeyRJMWTWBRITZURX-UHFFFAOYSA-N
XLogP3.79
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 53.79
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-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 4144068) is 2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is RJMWTWBRITZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4OS/c17-11-2-1-3-12(19)14(11)15(24)20-8-13-21-22-16(25)23(13)10-6-4-9(18)5-7-10/h1-7H,8H2,(H,20,24)(H,22,25).
What are the key properties of 2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
2-chloro-6-fluoro-N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 380.81 g/mol, XLogP of 3.79, 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-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4144068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).