propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate

C20H18Cl2N3O3+ — CID 123322072

IUPACpropan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=C[n+]1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)[nH]1
InChIInChI=1S/C20H17Cl2N3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17/h3-13H,1-2H3/p+1
InChIKeyRPUBPDUTNUVBJQ-UHFFFAOYSA-O
MW419.29 g/mol
LogP4.89
Rot. Bonds6

About propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate

propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (PubChem CID 123322072) has the molecular formula C20H18Cl2N3O3+ and a molecular weight of 419.29 g/mol. Its IUPAC name is propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
PubChem CID123322072
Molecular FormulaC20H18Cl2N3O3+
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Namepropan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=C[n+]1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)[nH]1
InChIInChI=1S/C20H17Cl2N3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17/h3-13H,1-2H3/p+1
InChIKeyRPUBPDUTNUVBJQ-UHFFFAOYSA-O
XLogP4.89
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (CID 123322072) is propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is CC(C)OC(=O)C=C[n+]1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)[nH]1.
What is the InChIKey of propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The InChIKey is RPUBPDUTNUVBJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17/h3-13H,1-2H3/p+1.
What are the key properties of propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate has a molecular weight of 419.29 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-[3-chloro-5-(4-chlorophenoxy)phenyl]-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is sourced from PubChem (CID 123322072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).