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

C19H21F3N4O2 — CID 66996391

IUPACpropan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(NC3CCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N4O2/c1-12(2)28-17(27)6-7-26-11-23-18(25-26)13-8-14(19(20,21)22)10-16(9-13)24-15-4-3-5-15/h6-12,15,24H,3-5H2,1-2H3
InChIKeyMOTBFXNIRAPQSA-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.35
Rot. Bonds6

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

propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66996391) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66996391
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Namepropan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(NC3CCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N4O2/c1-12(2)28-17(27)6-7-26-11-23-18(25-26)13-8-14(19(20,21)22)10-16(9-13)24-15-4-3-5-15/h6-12,15,24H,3-5H2,1-2H3
InChIKeyMOTBFXNIRAPQSA-UHFFFAOYSA-N
XLogP4.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.35
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-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66996391) is propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)C=Cn1cnc(-c2cc(NC3CCC3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is MOTBFXNIRAPQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-12(2)28-17(27)6-7-26-11-23-18(25-26)13-8-14(19(20,21)22)10-16(9-13)24-15-4-3-5-15/h6-12,15,24H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 394.40 g/mol, XLogP of 4.35, 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-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66996391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).