propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C15H15F3N4O4S — CID 53386288

IUPACpropan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H15F3N4O4S/c1-9(2)26-13(23)4-5-22-8-19-14(21-22)10-6-11(15(16,17)18)20-12(7-10)27(3,24)25/h4-9H,1-3H3/b5-4-
InChIKeyZOOPXOTZIYRAGJ-PLNGDYQASA-N
MW404.37 g/mol
LogP2.18
Rot. Bonds5

About propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386288) has the molecular formula C15H15F3N4O4S and a molecular weight of 404.37 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386288
Molecular FormulaC15H15F3N4O4S
Molecular Weight404.37 g/mol
Exact Mass404.08
IUPAC Namepropan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H15F3N4O4S/c1-9(2)26-13(23)4-5-22-8-19-14(21-22)10-6-11(15(16,17)18)20-12(7-10)27(3,24)25/h4-9H,1-3H3/b5-4-
InChIKeyZOOPXOTZIYRAGJ-PLNGDYQASA-N
XLogP2.18
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386288) is propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is ZOOPXOTZIYRAGJ-PLNGDYQASA-N. The full InChI is InChI=1S/C15H15F3N4O4S/c1-9(2)26-13(23)4-5-22-8-19-14(21-22)10-6-11(15(16,17)18)20-12(7-10)27(3,24)25/h4-9H,1-3H3/b5-4-.
What are the key properties of propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 404.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[2-methylsulfonyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).