[N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate

C32H31F5N6O4S — CID 136620024

About [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate

[N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate (PubChem CID 136620024) has the molecular formula C32H31F5N6O4S and a molecular weight of 690.70 g/mol. Its IUPAC name is [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
• PubChem CID: 136620024
• Molecular Formula: C32H31F5N6O4S
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.20
• IUPAC Name: [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCS/C(=N\c1ccccc1C(C)C)NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F5N6O4S/c1-19(2)25-7-5-6-8-26(25)40-30(48-18-46-28(44)20(3)4)41-29(45)39-22-11-9-21(10-12-22)27-38-17-43(42-27)23-13-15-24(16-14-23)47-32(36,37)31(33,34)35/h5-17,19-20H,18H2,1-4H3,(H2,39,40,41,45)
• InChIKey: GDZMENDMXOFKQB-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?

The IUPAC name of [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate (CID 136620024) is [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate.

What is the SMILES notation for [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?

The canonical SMILES for [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate is CC(C)C(=O)OCS/C(=N\c1ccccc1C(C)C)NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?

The InChIKey is GDZMENDMXOFKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N6O4S/c1-19(2)25-7-5-6-8-26(25)40-30(48-18-46-28(44)20(3)4)41-29(45)39-22-11-9-21(10-12-22)27-38-17-43(42-27)23-13-15-24(16-14-23)47-32(36,37)31(33,34)35/h5-17,19-20H,18H2,1-4H3,(H2,39,40,41,45).

What are the key properties of [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?

[N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate has a molecular weight of 690.70 g/mol, XLogP of 8.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate is sourced from PubChem (CID 136620024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).