1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C14H21F3N4O — CID 131925933

IUPAC1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCCC(C)Cc1nc(CN2CCCC2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O/c1-3-10(2)7-11-18-12(8-20-6-4-5-13(20)22)21(19-11)9-14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyPJOINQBTHBBYRN-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.55
Rot. Bonds6

About 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 131925933) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID131925933
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCCC(C)Cc1nc(CN2CCCC2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N4O/c1-3-10(2)7-11-18-12(8-20-6-4-5-13(20)22)21(19-11)9-14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyPJOINQBTHBBYRN-UHFFFAOYSA-N
XLogP2.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70719842
3-{[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methylimidazolidine-2,4-dione
CID 72927995
(4S)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one
CID 97272051
2-[5-[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 164638823
N,N-dimethyl-1-{4-methyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine
CID 70710704
3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine
CID 70712377
N,N-dimethyl-1-{4-methyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine
CID 70760520
({4-ethyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 70781063
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 72123595
4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72843896
1-[4-[4-Ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 72845366
4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72865756

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 131925933) is 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is CCC(C)Cc1nc(CN2CCCC2=O)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is PJOINQBTHBBYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-3-10(2)7-11-18-12(8-20-6-4-5-13(20)22)21(19-11)9-14(15,16)17/h10H,3-9H2,1-2H3.
What are the key properties of 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 318.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methylbutyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 131925933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).