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

C16H13FN4OS — CID 940632

IUPAC2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCn1c(-c2cccc(NC(=O)c3ccccc3F)c2)n[nH]c1=S
InChIInChI=1S/C16H13FN4OS/c1-21-14(19-20-16(21)23)10-5-4-6-11(9-10)18-15(22)12-7-2-3-8-13(12)17/h2-9H,1H3,(H,18,22)(H,20,23)
InChIKeyXIBDQUNYKXBKQH-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.54
Rot. Bonds3

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

2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide (PubChem CID 940632) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
PubChem CID940632
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCn1c(-c2cccc(NC(=O)c3ccccc3F)c2)n[nH]c1=S
InChIInChI=1S/C16H13FN4OS/c1-21-14(19-20-16(21)23)10-5-4-6-11(9-10)18-15(22)12-7-2-3-8-13(12)17/h2-9H,1H3,(H,18,22)(H,20,23)
InChIKeyXIBDQUNYKXBKQH-UHFFFAOYSA-N
XLogP3.54
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.54
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-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide (CID 940632) is 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide is Cn1c(-c2cccc(NC(=O)c3ccccc3F)c2)n[nH]c1=S.
What is the InChIKey of 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
The InChIKey is XIBDQUNYKXBKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-21-14(19-20-16(21)23)10-5-4-6-11(9-10)18-15(22)12-7-2-3-8-13(12)17/h2-9H,1H3,(H,18,22)(H,20,23).
What are the key properties of 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide has a molecular weight of 328.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 940632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).