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

C16H12ClFN4OS — CID 4083340

IUPAC2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFN4OS/c17-11-7-4-8-12(18)14(11)15(23)19-9-13-20-21-16(24)22(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,23)(H,21,24)
InChIKeyVUMISIOWORMBNO-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.65
Rot. Bonds4

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

2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 4083340) has the molecular formula C16H12ClFN4OS and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID4083340
Molecular FormulaC16H12ClFN4OS
Molecular Weight362.82 g/mol
Exact Mass362.04
IUPAC Name2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFN4OS/c17-11-7-4-8-12(18)14(11)15(23)19-9-13-20-21-16(24)22(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,23)(H,21,24)
InChIKeyVUMISIOWORMBNO-UHFFFAOYSA-N
XLogP3.65
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.65
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-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 4083340) is 2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is VUMISIOWORMBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4OS/c17-11-7-4-8-12(18)14(11)15(23)19-9-13-20-21-16(24)22(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,23)(H,21,24).
What are the key properties of 2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
2-chloro-6-fluoro-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 362.82 g/mol, XLogP of 3.65, 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-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 4083340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).