4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C18H16ClF6N3O3 — CID 155247887

About 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 155247887) has the molecular formula C18H16ClF6N3O3 and a molecular weight of 471.79 g/mol. Its IUPAC name is 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 155247887
• Molecular Formula: C18H16ClF6N3O3
• Molecular Weight: 471.79 g/mol
• Exact Mass: 471.08
• IUPAC Name: 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: COCCC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1
• InChI: InChI=1S/C18H16ClF6N3O3/c1-10(4-6-30-2)31-14(29)3-5-28-9-26-16(27-28)11-7-12(17(20,21)22)15(19)13(8-11)18(23,24)25/h3,5,7-10H,4,6H2,1-2H3/b5-3-
• InChIKey: FWCMYZNKDLMVIG-HYXAFXHYSA-N
• XLogP: 5.07
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.79
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 155247887) is 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is COCCC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1.

What is the InChIKey of 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is FWCMYZNKDLMVIG-HYXAFXHYSA-N. The full InChI is InChI=1S/C18H16ClF6N3O3/c1-10(4-6-30-2)31-14(29)3-5-28-9-26-16(27-28)11-7-12(17(20,21)22)15(19)13(8-11)18(23,24)25/h3,5,7-10H,4,6H2,1-2H3/b5-3-.

What are the key properties of 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 471.79 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxybutan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 155247887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).