3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid

C19H16F6N6O4S — CID 172561318

About 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid

3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid (PubChem CID 172561318) has the molecular formula C19H16F6N6O4S and a molecular weight of 538.43 g/mol. Its IUPAC name is 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid
• PubChem CID: 172561318
• Molecular Formula: C19H16F6N6O4S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.09
• IUPAC Name: 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid
• SMILES: CCN(C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)O)c1C(F)(F)F)C(C)c1ncnn1-c1ncccn1
• InChI: InChI=1S/C19H16F6N6O4S/c1-3-30(10(2)15-28-9-29-31(15)17-26-5-4-6-27-17)16(32)12-7-11(18(20,21)22)8-13(36(33,34)35)14(12)19(23,24)25/h4-10H,3H2,1-2H3,(H,33,34,35)
• InChIKey: AAMCCEKHFBQOLH-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 131.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid?

The IUPAC name of 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid (CID 172561318) is 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid.

What is the SMILES notation for 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid?

The canonical SMILES for 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid is CCN(C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)O)c1C(F)(F)F)C(C)c1ncnn1-c1ncccn1.

What is the InChIKey of 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid?

The InChIKey is AAMCCEKHFBQOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N6O4S/c1-3-30(10(2)15-28-9-29-31(15)17-26-5-4-6-27-17)16(32)12-7-11(18(20,21)22)8-13(36(33,34)35)14(12)19(23,24)25/h4-10H,3H2,1-2H3,(H,33,34,35).

What are the key properties of 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid?

3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid has a molecular weight of 538.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 172561318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).