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

C17H15FN4O2S — CID 4179956

IUPAC2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C17H15FN4O2S/c1-24-14-9-5-4-8-13(14)22-15(20-21-17(22)25)10-19-16(23)11-6-2-3-7-12(11)18/h2-9H,10H2,1H3,(H,19,23)(H,21,25)
InChIKeyTXEXMOTXSMYMTD-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.01
Rot. Bonds5

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

2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4179956) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4179956
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C17H15FN4O2S/c1-24-14-9-5-4-8-13(14)22-15(20-21-17(22)25)10-19-16(23)11-6-2-3-7-12(11)18/h2-9H,10H2,1H3,(H,19,23)(H,21,25)
InChIKeyTXEXMOTXSMYMTD-UHFFFAOYSA-N
XLogP3.01
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 4179956) is 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1-n1c(CNC(=O)c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is TXEXMOTXSMYMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-24-14-9-5-4-8-13(14)22-15(20-21-17(22)25)10-19-16(23)11-6-2-3-7-12(11)18/h2-9H,10H2,1H3,(H,19,23)(H,21,25).
What are the key properties of 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 358.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4179956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).