3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole

C18H21F3N4 — CID 97009635

IUPAC3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCn1c(CN2CCC[C@H]2c2ccccc2C(F)(F)F)nnc1C1CC1
InChIInChI=1S/C18H21F3N4/c1-24-16(22-23-17(24)12-8-9-12)11-25-10-4-7-15(25)13-5-2-3-6-14(13)18(19,20)21/h2-3,5-6,12,15H,4,7-11H2,1H3/t15-/m0/s1
InChIKeyJNXBXZTUFQMZSU-HNNXBMFYSA-N
MW350.39 g/mol
LogP4.05
Rot. Bonds4

About 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole

3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole (PubChem CID 97009635) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole
PubChem CID97009635
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCn1c(CN2CCC[C@H]2c2ccccc2C(F)(F)F)nnc1C1CC1
InChIInChI=1S/C18H21F3N4/c1-24-16(22-23-17(24)12-8-9-12)11-25-10-4-7-15(25)13-5-2-3-6-14(13)18(19,20)21/h2-3,5-6,12,15H,4,7-11H2,1H3/t15-/m0/s1
InChIKeyJNXBXZTUFQMZSU-HNNXBMFYSA-N
XLogP4.05
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129334635
1-methyl-3-[2-(trifluoromethyl)phenyl]piperidine
CID 59253116
(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(pyrazol-1-ylmethyl)piperidine
CID 95327720
3,4-dicyclopropyl-5-[[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 97350142
cyclobutyl-[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 95290891
1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72894529
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688
(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129449003
1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 127975036
1-[[5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
CID 72872598

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole (CID 97009635) is 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole is Cn1c(CN2CCC[C@H]2c2ccccc2C(F)(F)F)nnc1C1CC1.
What is the InChIKey of 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole?
The InChIKey is JNXBXZTUFQMZSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-24-16(22-23-17(24)12-8-9-12)11-25-10-4-7-15(25)13-5-2-3-6-14(13)18(19,20)21/h2-3,5-6,12,15H,4,7-11H2,1H3/t15-/m0/s1.
What are the key properties of 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole?
3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole has a molecular weight of 350.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-methyl-5-[[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 97009635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).