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

C17H14ClFN4OS — CID 5142535

IUPAC2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(-n2c(CNC(=O)c3c(F)cccc3Cl)n[nH]c2=S)c1
InChIInChI=1S/C17H14ClFN4OS/c1-10-4-2-5-11(8-10)23-14(21-22-17(23)25)9-20-16(24)15-12(18)6-3-7-13(15)19/h2-8H,9H2,1H3,(H,20,24)(H,22,25)
InChIKeySPOZKTLQZVPKMW-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.96
Rot. Bonds4

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

2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5142535) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID5142535
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC Name2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(-n2c(CNC(=O)c3c(F)cccc3Cl)n[nH]c2=S)c1
InChIInChI=1S/C17H14ClFN4OS/c1-10-4-2-5-11(8-10)23-14(21-22-17(23)25)9-20-16(24)15-12(18)6-3-7-13(15)19/h2-8H,9H2,1H3,(H,20,24)(H,22,25)
InChIKeySPOZKTLQZVPKMW-UHFFFAOYSA-N
XLogP3.96
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.96
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-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 5142535) is 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(-n2c(CNC(=O)c3c(F)cccc3Cl)n[nH]c2=S)c1.
What is the InChIKey of 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SPOZKTLQZVPKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c1-10-4-2-5-11(8-10)23-14(21-22-17(23)25)9-20-16(24)15-12(18)6-3-7-13(15)19/h2-8H,9H2,1H3,(H,20,24)(H,22,25).
What are the key properties of 2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 376.84 g/mol, XLogP of 3.96, 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-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5142535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).