3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole

C10H14F4N4 — CID 126623743

IUPAC3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole
SMILESF[C@H]1CN[C@H](c2n[nH]c(CCCC(F)(F)F)n2)C1
InChIInChI=1S/C10H14F4N4/c11-6-4-7(15-5-6)9-16-8(17-18-9)2-1-3-10(12,13)14/h6-7,15H,1-5H2,(H,16,17,18)/t6-,7+/m1/s1
InChIKeyOIVJAJGSMZLKNG-RQJHMYQMSA-N
MW266.24 g/mol
LogP2.06
Rot. Bonds4

About 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole

3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole (PubChem CID 126623743) has the molecular formula C10H14F4N4 and a molecular weight of 266.24 g/mol. Its IUPAC name is 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole
PubChem CID126623743
Molecular FormulaC10H14F4N4
Molecular Weight266.24 g/mol
Exact Mass266.12
IUPAC Name3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole
SMILESF[C@H]1CN[C@H](c2n[nH]c(CCCC(F)(F)F)n2)C1
InChIInChI=1S/C10H14F4N4/c11-6-4-7(15-5-6)9-16-8(17-18-9)2-1-3-10(12,13)14/h6-7,15H,1-5H2,(H,16,17,18)/t6-,7+/m1/s1
InChIKeyOIVJAJGSMZLKNG-RQJHMYQMSA-N
XLogP2.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(pyrrolidin-2-yl)-4H-1,2,4-triazole dihydrochloride
CID 121553600
5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole dihydrochloride
CID 134690993
5-Methyl-3-[(2r)-pyrrolidin-2-yl]-1h-1,2,4-triazole dihydrochloride
CID 136589175
5-methyl-3-((2S)-pyrrolidin-2-yl)-1H-1,2,4-triazole dihydrochloride
CID 136589277
3-cyclopropyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 61339307
3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride
CID 126623742
5-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride
CID 140882363
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 152833198
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]propan-2-amine
CID 167302907
(3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
CID 169218946
N-[2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
CID 178726010
molecular hydrogen;N-[2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
CID 178726201

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole (CID 126623743) is 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole is F[C@H]1CN[C@H](c2n[nH]c(CCCC(F)(F)F)n2)C1.
What is the InChIKey of 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole?
The InChIKey is OIVJAJGSMZLKNG-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H14F4N4/c11-6-4-7(15-5-6)9-16-8(17-18-9)2-1-3-10(12,13)14/h6-7,15H,1-5H2,(H,16,17,18)/t6-,7+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole?
3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole has a molecular weight of 266.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole is sourced from PubChem (CID 126623743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).