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

C16H12ClFN4O2 — CID 86980358

IUPAC5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccccc1-c1nc(NC(=O)c2cc(Cl)ccc2F)n[nH]1
InChIInChI=1S/C16H12ClFN4O2/c1-24-13-5-3-2-4-10(13)14-19-16(22-21-14)20-15(23)11-8-9(17)6-7-12(11)18/h2-8H,1H3,(H2,19,20,21,22,23)
InChIKeySAUSTIIYEQWTCG-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.53
Rot. Bonds4

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

5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 86980358) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID86980358
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccccc1-c1nc(NC(=O)c2cc(Cl)ccc2F)n[nH]1
InChIInChI=1S/C16H12ClFN4O2/c1-24-13-5-3-2-4-10(13)14-19-16(22-21-14)20-15(23)11-8-9(17)6-7-12(11)18/h2-8H,1H3,(H2,19,20,21,22,23)
InChIKeySAUSTIIYEQWTCG-UHFFFAOYSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 86980358) is 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide is COc1ccccc1-c1nc(NC(=O)c2cc(Cl)ccc2F)n[nH]1.
What is the InChIKey of 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is SAUSTIIYEQWTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-24-13-5-3-2-4-10(13)14-19-16(22-21-14)20-15(23)11-8-9(17)6-7-12(11)18/h2-8H,1H3,(H2,19,20,21,22,23).
What are the key properties of 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide?
5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 346.75 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 86980358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).