[N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate

C31H30F3N7O5S — CID 136629966

About [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate

[N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate (PubChem CID 136629966) has the molecular formula C31H30F3N7O5S and a molecular weight of 669.69 g/mol. Its IUPAC name is [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate.

Molecular Properties

• Compound Name: [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate
• PubChem CID: 136629966
• Molecular Formula: C31H30F3N7O5S
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.20
• IUPAC Name: [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate
• SMILES: CCOC(=O)NCC(=O)OCS/C(=N\c1c(C)cccc1C)NC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H30F3N7O5S/c1-4-45-30(44)35-16-25(42)46-18-47-29(38-26-19(2)6-5-7-20(26)3)39-28(43)37-23-12-8-21(9-13-23)27-36-17-41(40-27)24-14-10-22(11-15-24)31(32,33)34/h5-15,17H,4,16,18H2,1-3H3,(H,35,44)(H2,37,38,39,43)
• InChIKey: HZJAIHFCPJVPAL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 148.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate?

The IUPAC name of [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate (CID 136629966) is [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate.

What is the SMILES notation for [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate?

The canonical SMILES for [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate is CCOC(=O)NCC(=O)OCS/C(=N\c1c(C)cccc1C)NC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate?

The InChIKey is HZJAIHFCPJVPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O5S/c1-4-45-30(44)35-16-25(42)46-18-47-29(38-26-19(2)6-5-7-20(26)3)39-28(43)37-23-12-8-21(9-13-23)27-36-17-41(40-27)24-14-10-22(11-15-24)31(32,33)34/h5-15,17H,4,16,18H2,1-3H3,(H,35,44)(H2,37,38,39,43).

What are the key properties of [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate?

[N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate has a molecular weight of 669.69 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate is sourced from PubChem (CID 136629966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).