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

C13H17F3N4O — CID 154772009

IUPAC2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCn1nc(C2CC2)nc1CC(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-19-10(17-12(18-19)8-4-5-8)7-11(21)20-6-2-3-9(20)13(14,15)16/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyYOGWLSNBUZESHD-VIFPVBQESA-N
MW302.30 g/mol
LogP1.79
Rot. Bonds3

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

2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 154772009) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID154772009
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCn1nc(C2CC2)nc1CC(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H17F3N4O/c1-19-10(17-12(18-19)8-4-5-8)7-11(21)20-6-2-3-9(20)13(14,15)16/h8-9H,2-7H2,1H3/t9-/m0/s1
InChIKeyYOGWLSNBUZESHD-VIFPVBQESA-N
XLogP1.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-1-cyclopentyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 129625577
2-[5-[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 164638823
1-{2-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
CID 72850499
(5R)-1-cyclopentyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 129625575
1-{[3-(2-methylbutyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
CID 131925933
2-[5-(1-Cyclopentyl-5-oxopyrrolidin-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 131933521
1-cyclopentyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one
CID 131952617
2-cyclopropyl-1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl]ethanone
CID 132428696
2-Cyclopropyl-1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-4,4-difluoropyrrolidin-1-yl]ethanone
CID 156610733
1-[[5-(4,4-Difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 167776070
N,N-bis(cyanomethyl)-3-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]propanamide
CID 53575349
Cyclopropyl-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 60338171

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 154772009) is 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Cn1nc(C2CC2)nc1CC(=O)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YOGWLSNBUZESHD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-19-10(17-12(18-19)8-4-5-8)7-11(21)20-6-2-3-9(20)13(14,15)16/h8-9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 302.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 154772009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).