propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate

C17H16F3N5O2 — CID 58503681

IUPACpropan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate
SMILESCOc1cc(-c2ncn(/C=C\C(=N\C#N)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N5O2/c1-11(2)27-15(22-9-21)4-5-25-10-23-16(24-25)12-6-13(17(18,19)20)8-14(7-12)26-3/h4-8,10-11H,1-3H3/b5-4-,22-15-
InChIKeyZDCZAAZGAYPTGO-QOCBVRQZSA-N
MW379.34 g/mol
LogP3.75
Rot. Bonds5

About propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate

propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate (PubChem CID 58503681) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate.

Molecular Properties

Compound Namepropan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate
PubChem CID58503681
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Namepropan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate
SMILESCOc1cc(-c2ncn(/C=C\C(=N\C#N)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N5O2/c1-11(2)27-15(22-9-21)4-5-25-10-23-16(24-25)12-6-13(17(18,19)20)8-14(7-12)26-3/h4-8,10-11H,1-3H3/b5-4-,22-15-
InChIKeyZDCZAAZGAYPTGO-QOCBVRQZSA-N
XLogP3.75
TPSA85.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate?
The IUPAC name of propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate (CID 58503681) is propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate.
What is the SMILES notation for propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate?
The canonical SMILES for propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate is COc1cc(-c2ncn(/C=C\C(=N\C#N)OC(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate?
The InChIKey is ZDCZAAZGAYPTGO-QOCBVRQZSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-11(2)27-15(22-9-21)4-5-25-10-23-16(24-25)12-6-13(17(18,19)20)8-14(7-12)26-3/h4-8,10-11H,1-3H3/b5-4-,22-15-.
What are the key properties of propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate?
propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate has a molecular weight of 379.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate is sourced from PubChem (CID 58503681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).