(E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid

C18H10ClF3N4O3 — CID 67968000

IUPAC(E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc(C(=O)C(F)(F)F)cn2)n1-c1ccccc1Cl
InChIInChI=1S/C18H10ClF3N4O3/c19-11-3-1-2-4-13(11)26-14(7-8-15(27)28)24-25-17(26)12-6-5-10(9-23-12)16(29)18(20,21)22/h1-9H,(H,27,28)/b8-7+
InChIKeyQOZQSXSTWZGTKM-BQYQJAHWSA-N
MW422.75 g/mol
LogP3.83
Rot. Bonds5

About (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid

(E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid (PubChem CID 67968000) has the molecular formula C18H10ClF3N4O3 and a molecular weight of 422.75 g/mol. Its IUPAC name is (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid
PubChem CID67968000
Molecular FormulaC18H10ClF3N4O3
Molecular Weight422.75 g/mol
Exact Mass422.04
IUPAC Name(E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc(C(=O)C(F)(F)F)cn2)n1-c1ccccc1Cl
InChIInChI=1S/C18H10ClF3N4O3/c19-11-3-1-2-4-13(11)26-14(7-8-15(27)28)24-25-17(26)12-6-5-10(9-23-12)16(29)18(20,21)22/h1-9H,(H,27,28)/b8-7+
InChIKeyQOZQSXSTWZGTKM-BQYQJAHWSA-N
XLogP3.83
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.75
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid (CID 67968000) is (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2ccc(C(=O)C(F)(F)F)cn2)n1-c1ccccc1Cl.
What is the InChIKey of (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid?
The InChIKey is QOZQSXSTWZGTKM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H10ClF3N4O3/c19-11-3-1-2-4-13(11)26-14(7-8-15(27)28)24-25-17(26)12-6-5-10(9-23-12)16(29)18(20,21)22/h1-9H,(H,27,28)/b8-7+.
What are the key properties of (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid?
(E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid has a molecular weight of 422.75 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 67968000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).