2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

C20H19FN6OS — CID 167368850

IUPAC2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESC=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1CC2C=CC(N2)[C@@H]1F
InChIInChI=1S/C20H19FN6OS/c1-10-9-22-27(26-10)13-4-5-14(17(28)8-13)20-25-24-19(29-20)11(2)15-7-12-3-6-16(23-12)18(15)21/h3-6,8-9,12,15-16,18,23,28H,2,7H2,1H3/t12?,15-,16?,18-/m1/s1
InChIKeyXJUSAQDPRNNINC-XDHWOBDUSA-N
MW410.48 g/mol
LogP3.07
Rot. Bonds4

About 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (PubChem CID 167368850) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.

Molecular Properties

Compound Name2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
PubChem CID167368850
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESC=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1CC2C=CC(N2)[C@@H]1F
InChIInChI=1S/C20H19FN6OS/c1-10-9-22-27(26-10)13-4-5-14(17(28)8-13)20-25-24-19(29-20)11(2)15-7-12-3-6-16(23-12)18(15)21/h3-6,8-9,12,15-16,18,23,28H,2,7H2,1H3/t12?,15-,16?,18-/m1/s1
InChIKeyXJUSAQDPRNNINC-XDHWOBDUSA-N
XLogP3.07
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The IUPAC name of 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (CID 167368850) is 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.
What is the SMILES notation for 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The canonical SMILES for 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is C=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1CC2C=CC(N2)[C@@H]1F.
What is the InChIKey of 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The InChIKey is XJUSAQDPRNNINC-XDHWOBDUSA-N. The full InChI is InChI=1S/C20H19FN6OS/c1-10-9-22-27(26-10)13-4-5-14(17(28)8-13)20-25-24-19(29-20)11(2)15-7-12-3-6-16(23-12)18(15)21/h3-6,8-9,12,15-16,18,23,28H,2,7H2,1H3/t12?,15-,16?,18-/m1/s1.
What are the key properties of 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol has a molecular weight of 410.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is sourced from PubChem (CID 167368850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).