[N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate

C30H29F3N6O5S — CID 136629963

About [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate

[N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate (PubChem CID 136629963) has the molecular formula C30H29F3N6O5S and a molecular weight of 642.66 g/mol. Its IUPAC name is [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate
• PubChem CID: 136629963
• Molecular Formula: C30H29F3N6O5S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.19
• IUPAC Name: [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate
• SMILES: COc1ccc(/N=C(/NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCOC(=O)C(C)C)c(C)c1
• InChI: InChI=1S/C30H29F3N6O5S/c1-18(2)27(40)43-17-45-29(36-25-14-13-24(42-4)15-19(25)3)37-28(41)35-21-7-5-20(6-8-21)26-34-16-39(38-26)22-9-11-23(12-10-22)44-30(31,32)33/h5-16,18H,17H2,1-4H3,(H2,35,36,37,41)
• InChIKey: NJAHLILDKSNDCF-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
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'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate?

The IUPAC name of [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate (CID 136629963) is [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate.

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

The canonical SMILES for [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate is COc1ccc(/N=C(/NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCOC(=O)C(C)C)c(C)c1.

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

The InChIKey is NJAHLILDKSNDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O5S/c1-18(2)27(40)43-17-45-29(36-25-14-13-24(42-4)15-19(25)3)37-28(41)35-21-7-5-20(6-8-21)26-34-16-39(38-26)22-9-11-23(12-10-22)44-30(31,32)33/h5-16,18H,17H2,1-4H3,(H2,35,36,37,41).

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

[N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate has a molecular weight of 642.66 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate is sourced from PubChem (CID 136629963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).