3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol

C18H17F3N6O2 — CID 123850434

IUPAC3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol
SMILESCOc1ccc(-n2nnc3cnc(N=CC4CCC(O)(C(F)(F)F)C4)nc32)cc1
InChIInChI=1S/C18H17F3N6O2/c1-29-13-4-2-12(3-5-13)27-15-14(25-26-27)10-23-16(24-15)22-9-11-6-7-17(28,8-11)18(19,20)21/h2-5,9-11,28H,6-8H2,1H3
InChIKeyUBPDRLIEWNPXBM-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.01
Rot. Bonds4

About 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol

3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol (PubChem CID 123850434) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol
PubChem CID123850434
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol
SMILESCOc1ccc(-n2nnc3cnc(N=CC4CCC(O)(C(F)(F)F)C4)nc32)cc1
InChIInChI=1S/C18H17F3N6O2/c1-29-13-4-2-12(3-5-13)27-15-14(25-26-27)10-23-16(24-15)22-9-11-6-7-17(28,8-11)18(19,20)21/h2-5,9-11,28H,6-8H2,1H3
InChIKeyUBPDRLIEWNPXBM-UHFFFAOYSA-N
XLogP3.01
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol?
The IUPAC name of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol (CID 123850434) is 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol.
What is the SMILES notation for 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol?
The canonical SMILES for 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol is COc1ccc(-n2nnc3cnc(N=CC4CCC(O)(C(F)(F)F)C4)nc32)cc1.
What is the InChIKey of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol?
The InChIKey is UBPDRLIEWNPXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-29-13-4-2-12(3-5-13)27-15-14(25-26-27)10-23-16(24-15)22-9-11-6-7-17(28,8-11)18(19,20)21/h2-5,9-11,28H,6-8H2,1H3.
What are the key properties of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol?
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol has a molecular weight of 406.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]iminomethyl]-1-(trifluoromethyl)cyclopentan-1-ol is sourced from PubChem (CID 123850434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).