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

C10H15ClF4N4 — CID 126623742

IUPAC3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride
SMILESCl.F[C@H]1CN[C@H](c2n[nH]c(CCCC(F)(F)F)n2)C1
InChIInChI=1S/C10H14F4N4.ClH/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);1H/t6-,7+;/m1./s1
InChIKeyJQZPMGSXGWGEEP-HHQFNNIRSA-N
MW302.70 g/mol
LogP2.48
Rot. Bonds4

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

3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride (PubChem CID 126623742) has the molecular formula C10H15ClF4N4 and a molecular weight of 302.70 g/mol. Its IUPAC name is 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride
PubChem CID126623742
Molecular FormulaC10H15ClF4N4
Molecular Weight302.70 g/mol
Exact Mass302.09
IUPAC Name3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride
SMILESCl.F[C@H]1CN[C@H](c2n[nH]c(CCCC(F)(F)F)n2)C1
InChIInChI=1S/C10H14F4N4.ClH/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);1H/t6-,7+;/m1./s1
InChIKeyJQZPMGSXGWGEEP-HHQFNNIRSA-N
XLogP2.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
CID 126623743
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
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CID 167302907
N-[2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
CID 178726010
1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 62952062
4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
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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;hydrochloride?
The IUPAC name of 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride (CID 126623742) is 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride is Cl.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;hydrochloride?
The InChIKey is JQZPMGSXGWGEEP-HHQFNNIRSA-N. The full InChI is InChI=1S/C10H14F4N4.ClH/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);1H/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;hydrochloride?
3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride has a molecular weight of 302.70 g/mol, XLogP of 2.48, 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;hydrochloride is sourced from PubChem (CID 126623742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).