4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole

C14H23F3N4O — CID 95773988

IUPAC4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1[C@@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C14H23F3N4O/c1-11(2)8-21-10-18-19-13(21)12-4-3-5-20(12)6-7-22-9-14(15,16)17/h10-12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyNMOAEWAZXFQVNK-LBPRGKRZSA-N
MW320.36 g/mol
LogP2.65
Rot. Bonds7

About 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole

4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 95773988) has the molecular formula C14H23F3N4O and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID95773988
Molecular FormulaC14H23F3N4O
Molecular Weight320.36 g/mol
Exact Mass320.18
IUPAC Name4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1[C@@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C14H23F3N4O/c1-11(2)8-21-10-18-19-13(21)12-4-3-5-20(12)6-7-22-9-14(15,16)17/h10-12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyNMOAEWAZXFQVNK-LBPRGKRZSA-N
XLogP2.65
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-5-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 97204642
3-[[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole
CID 124751746
4-[(2S)-4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 129621331
3,3-Difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]piperidine
CID 138011674
5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 174089440
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 62117713
4-(2-Methylpropyl)-3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 72129865
[cis-3-(4-(2-methoxyethyl)-5-{[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91775825
4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 95773989
(2R,6R)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698372
(2R,6R)-4-[[(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698383
4-[[1-[[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 119036171

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole (CID 95773988) is 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole is CC(C)Cn1cnnc1[C@@H]1CCCN1CCOCC(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is NMOAEWAZXFQVNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23F3N4O/c1-11(2)8-21-10-18-19-13(21)12-4-3-5-20(12)6-7-22-9-14(15,16)17/h10-12H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 320.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 95773988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).