(3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone

C19H24FN3O — CID 130274027

IUPAC(3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1cc(C(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C19H24FN3O/c1-12(2)16-8-7-13(3)9-18(16)23-11-17(21-22-23)19(24)14-5-4-6-15(20)10-14/h4-6,10-13,16,18H,7-9H2,1-3H3/t13-,16+,18-/m1/s1
InChIKeyUKGMAYVEZOSYKU-RPVQJOFSSA-N
MW329.42 g/mol
LogP4.28
Rot. Bonds4

About (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone

(3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone (PubChem CID 130274027) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone
PubChem CID130274027
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name(3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1cc(C(=O)c2cccc(F)c2)nn1
InChIInChI=1S/C19H24FN3O/c1-12(2)16-8-7-13(3)9-18(16)23-11-17(21-22-23)19(24)14-5-4-6-15(20)10-14/h4-6,10-13,16,18H,7-9H2,1-3H3/t13-,16+,18-/m1/s1
InChIKeyUKGMAYVEZOSYKU-RPVQJOFSSA-N
XLogP4.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone (CID 130274027) is (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1cc(C(=O)c2cccc(F)c2)nn1.
What is the InChIKey of (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone?
The InChIKey is UKGMAYVEZOSYKU-RPVQJOFSSA-N. The full InChI is InChI=1S/C19H24FN3O/c1-12(2)16-8-7-13(3)9-18(16)23-11-17(21-22-23)19(24)14-5-4-6-15(20)10-14/h4-6,10-13,16,18H,7-9H2,1-3H3/t13-,16+,18-/m1/s1.
What are the key properties of (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone?
(3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone has a molecular weight of 329.42 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methanone is sourced from PubChem (CID 130274027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).