1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine

C12H11ClF3N5O — CID 75148243

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCC(C)ON=C(c1ncc(C(F)(F)F)cc1Cl)n1cncn1
InChIInChI=1S/C12H11ClF3N5O/c1-7(2)22-20-11(21-6-17-5-19-21)10-9(13)3-8(4-18-10)12(14,15)16/h3-7H,1-2H3
InChIKeyDAUXFVOLCPDWQD-UHFFFAOYSA-N
MW333.70 g/mol
LogP2.98
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine (PubChem CID 75148243) has the molecular formula C12H11ClF3N5O and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
PubChem CID75148243
Molecular FormulaC12H11ClF3N5O
Molecular Weight333.70 g/mol
Exact Mass333.06
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
SMILESCC(C)ON=C(c1ncc(C(F)(F)F)cc1Cl)n1cncn1
InChIInChI=1S/C12H11ClF3N5O/c1-7(2)22-20-11(21-6-17-5-19-21)10-9(13)3-8(4-18-10)12(14,15)16/h3-7H,1-2H3
InChIKeyDAUXFVOLCPDWQD-UHFFFAOYSA-N
XLogP2.98
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine (CID 75148243) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine is CC(C)ON=C(c1ncc(C(F)(F)F)cc1Cl)n1cncn1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is DAUXFVOLCPDWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5O/c1-7(2)22-20-11(21-6-17-5-19-21)10-9(13)3-8(4-18-10)12(14,15)16/h3-7H,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 333.70 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 75148243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).