propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C16H16F3N3O2 — CID 76806663

IUPACpropan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19/h4-10H,1-3H3
InChIKeyZNXWNSUBBVADDN-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.69
Rot. Bonds4

About propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 76806663) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID76806663
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Namepropan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19/h4-10H,1-3H3
InChIKeyZNXWNSUBBVADDN-UHFFFAOYSA-N
XLogP3.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 76806663) is propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is ZNXWNSUBBVADDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19/h4-10H,1-3H3.
What are the key properties of propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 339.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 76806663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).