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

C17H19F3N4O2 — CID 77435838

IUPACpropan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCNc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N4O2/c1-4-21-14-8-12(7-13(9-14)17(18,19)20)16-22-10-24(23-16)6-5-15(25)26-11(2)3/h5-11,21H,4H2,1-3H3
InChIKeySAAHYBDWEXFTBY-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.82
Rot. Bonds6

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

propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 77435838) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID77435838
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Namepropan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCNc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N4O2/c1-4-21-14-8-12(7-13(9-14)17(18,19)20)16-22-10-24(23-16)6-5-15(25)26-11(2)3/h5-11,21H,4H2,1-3H3
InChIKeySAAHYBDWEXFTBY-UHFFFAOYSA-N
XLogP3.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.82
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 propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 77435838) is propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CCNc1cc(-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-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is SAAHYBDWEXFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-4-21-14-8-12(7-13(9-14)17(18,19)20)16-22-10-24(23-16)6-5-15(25)26-11(2)3/h5-11,21H,4H2,1-3H3.
What are the key properties of propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 368.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 77435838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).