5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

C16H22FN5S — CID 138001892

IUPAC5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1-c1nnc(N2C[C@@H]3C(CF)[C@@H]3C2)n1CC(C)C
InChIInChI=1S/C16H22FN5S/c1-9(2)5-22-15(14-10(3)18-8-23-14)19-20-16(22)21-6-12-11(4-17)13(12)7-21/h8-9,11-13H,4-7H2,1-3H3/t11?,12-,13+
InChIKeyZQXXERZFMZVXKS-YHWZYXNKSA-N
MW335.45 g/mol
LogP3.02
Rot. Bonds5

About 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (PubChem CID 138001892) has the molecular formula C16H22FN5S and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
PubChem CID138001892
Molecular FormulaC16H22FN5S
Molecular Weight335.45 g/mol
Exact Mass335.16
IUPAC Name5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1-c1nnc(N2C[C@@H]3C(CF)[C@@H]3C2)n1CC(C)C
InChIInChI=1S/C16H22FN5S/c1-9(2)5-22-15(14-10(3)18-8-23-14)19-20-16(22)21-6-12-11(4-17)13(12)7-21/h8-9,11-13H,4-7H2,1-3H3/t11?,12-,13+
InChIKeyZQXXERZFMZVXKS-YHWZYXNKSA-N
XLogP3.02
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (CID 138001892) is 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is Cc1ncsc1-c1nnc(N2C[C@@H]3C(CF)[C@@H]3C2)n1CC(C)C.
What is the InChIKey of 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The InChIKey is ZQXXERZFMZVXKS-YHWZYXNKSA-N. The full InChI is InChI=1S/C16H22FN5S/c1-9(2)5-22-15(14-10(3)18-8-23-14)19-20-16(22)21-6-12-11(4-17)13(12)7-21/h8-9,11-13H,4-7H2,1-3H3/t11?,12-,13+.
What are the key properties of 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole has a molecular weight of 335.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 138001892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).