N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide

C24H25Cl3N6O3S — CID 18336384

About N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide

N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide (PubChem CID 18336384) has the molecular formula C24H25Cl3N6O3S and a molecular weight of 583.93 g/mol. Its IUPAC name is N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide.

Molecular Properties

• Compound Name: N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide
• PubChem CID: 18336384
• Molecular Formula: C24H25Cl3N6O3S
• Molecular Weight: 583.93 g/mol
• Exact Mass: 582.08
• IUPAC Name: N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide
• SMILES: Cc1ccc(NS(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C24H25Cl3N6O3S/c1-12-6-7-14(32-37(35)36-19-10-17(26)16(25)9-18(19)27)8-15(12)23(34)28-13(2)22-30-29-21-11-20(24(3,4)5)31-33(21)22/h6-11,13,31-32H,1-5H3,(H,28,34)
• InChIKey: GYSDNGHUXOPAKB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.93
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide?

The IUPAC name of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide (CID 18336384) is N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide.

What is the SMILES notation for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide?

The canonical SMILES for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide is Cc1ccc(NS(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12.

What is the InChIKey of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide?

The InChIKey is GYSDNGHUXOPAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N6O3S/c1-12-6-7-14(32-37(35)36-19-10-17(26)16(25)9-18(19)27)8-15(12)23(34)28-13(2)22-30-29-21-11-20(24(3,4)5)31-33(21)22/h6-11,13,31-32H,1-5H3,(H,28,34).

What are the key properties of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide?

N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide has a molecular weight of 583.93 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]benzamide is sourced from PubChem (CID 18336384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).