3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid

C31H40ClN5O5S — CID 22947446

About 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid

3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid (PubChem CID 22947446) has the molecular formula C31H40ClN5O5S and a molecular weight of 630.21 g/mol. Its IUPAC name is 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid
• PubChem CID: 22947446
• Molecular Formula: C31H40ClN5O5S
• Molecular Weight: 630.21 g/mol
• Exact Mass: 629.24
• IUPAC Name: 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid
• SMILES: CCCCCCCCCCCCC(Oc1ccc(NS(=O)Oc2cccc(C(=O)O)c2)cc1)c1nnc2c(Cl)c(C)[nH]n12
• InChI: InChI=1S/C31H40ClN5O5S/c1-3-4-5-6-7-8-9-10-11-12-16-27(29-33-34-30-28(32)22(2)35-37(29)30)41-25-19-17-24(18-20-25)36-43(40)42-26-15-13-14-23(21-26)31(38)39/h13-15,17-21,27,35-36H,3-12,16H2,1-2H3,(H,38,39)
• InChIKey: DAVVYWICXHTKFD-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid?

The IUPAC name of 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid (CID 22947446) is 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid.

What is the SMILES notation for 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid?

The canonical SMILES for 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid is CCCCCCCCCCCCC(Oc1ccc(NS(=O)Oc2cccc(C(=O)O)c2)cc1)c1nnc2c(Cl)c(C)[nH]n12.

What is the InChIKey of 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid?

The InChIKey is DAVVYWICXHTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O5S/c1-3-4-5-6-7-8-9-10-11-12-16-27(29-33-34-30-28(32)22(2)35-37(29)30)41-25-19-17-24(18-20-25)36-43(40)42-26-15-13-14-23(21-26)31(38)39/h13-15,17-21,27,35-36H,3-12,16H2,1-2H3,(H,38,39).

What are the key properties of 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid?

3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid has a molecular weight of 630.21 g/mol, XLogP of 8.22, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid is sourced from PubChem (CID 22947446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).