3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C19H22F3N3O — CID 167912604

IUPAC3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC[C@@H]1CC[C@H](c2nc(C3CCCC3)nn2-c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C19H22F3N3O/c1-12-9-10-16(26-12)18-23-17(13-5-2-3-6-13)24-25(18)15-8-4-7-14(11-15)19(20,21)22/h4,7-8,11-13,16H,2-3,5-6,9-10H2,1H3/t12-,16-/m1/s1
InChIKeyVAFLNXSKWBOKAM-MLGOLLRUSA-N
MW365.40 g/mol
LogP5.18
Rot. Bonds3

About 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 167912604) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID167912604
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC[C@@H]1CC[C@H](c2nc(C3CCCC3)nn2-c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C19H22F3N3O/c1-12-9-10-16(26-12)18-23-17(13-5-2-3-6-13)24-25(18)15-8-4-7-14(11-15)19(20,21)22/h4,7-8,11-13,16H,2-3,5-6,9-10H2,1H3/t12-,16-/m1/s1
InChIKeyVAFLNXSKWBOKAM-MLGOLLRUSA-N
XLogP5.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-2-[3,5-bis(trifluoromethyl)phenyl]-5-methyloxolane
CID 102340222
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593
3-ethyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586621
3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 43381303
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
6-bromo-2-cyclohexyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 155662684
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
N-cyclohexyl-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 9071191
3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4560080
3-chloro-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 66023397
(2R,6S)-1-ethyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 141425766

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 167912604) is 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is C[C@@H]1CC[C@H](c2nc(C3CCCC3)nn2-c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is VAFLNXSKWBOKAM-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-12-9-10-16(26-12)18-23-17(13-5-2-3-6-13)24-25(18)15-8-4-7-14(11-15)19(20,21)22/h4,7-8,11-13,16H,2-3,5-6,9-10H2,1H3/t12-,16-/m1/s1.
What are the key properties of 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 365.40 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-[(2R,5R)-5-methyloxolan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 167912604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).