3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate

C43H41ClF2N8O7S — CID 160819732

About 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate

3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 160819732) has the molecular formula C43H41ClF2N8O7S and a molecular weight of 887.37 g/mol. Its IUPAC name is 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

• Compound Name: 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
• PubChem CID: 160819732
• Molecular Formula: C43H41ClF2N8O7S
• Molecular Weight: 887.37 g/mol
• Exact Mass: 886.25
• IUPAC Name: 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
• SMILES: COC(=O)c1cc(Cn2cncn2)cc(NCc2ccc(OCc3ccccc3)c(F)c2)c1.COC(=O)c1cc(N)cc(Cn2cncn2)c1.Cc1ccc(S(=O)(=O)Cl)cc1F
• InChI: InChI=1S/C25H23FN4O3.C11H12N4O2.C7H6ClFO2S/c1-32-25(31)21-9-20(14-30-17-27-16-29-30)10-22(12-21)28-13-19-7-8-24(23(26)11-19)33-15-18-5-3-2-4-6-18;1-17-11(16)9-2-8(3-10(12)4-9)5-15-7-13-6-14-15;1-5-2-3-6(4-7(5)9)12(8,10)11/h2-12,16-17,28H,13-15H2,1H3;2-4,6-7H,5,12H2,1H3;2-4H,1H3
• InChIKey: SFJLZGWIIOOMIB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 195.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.37
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?

The IUPAC name of 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (CID 160819732) is 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.

What is the SMILES notation for 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?

The canonical SMILES for 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is COC(=O)c1cc(Cn2cncn2)cc(NCc2ccc(OCc3ccccc3)c(F)c2)c1.COC(=O)c1cc(N)cc(Cn2cncn2)c1.Cc1ccc(S(=O)(=O)Cl)cc1F.

What is the InChIKey of 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?

The InChIKey is SFJLZGWIIOOMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3.C11H12N4O2.C7H6ClFO2S/c1-32-25(31)21-9-20(14-30-17-27-16-29-30)10-22(12-21)28-13-19-7-8-24(23(26)11-19)33-15-18-5-3-2-4-6-18;1-17-11(16)9-2-8(3-10(12)4-9)5-15-7-13-6-14-15;1-5-2-3-6(4-7(5)9)12(8,10)11/h2-12,16-17,28H,13-15H2,1H3;2-4,6-7H,5,12H2,1H3;2-4H,1H3.

What are the key properties of 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?

3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 887.37 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 160819732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).