N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine

C9H15F3N4 — CID 115516967

IUPACN-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine
SMILESCCNC(CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4/c1-2-13-7(8-14-6-15-16-8)4-3-5-9(10,11)12/h6-7,13H,2-5H2,1H3,(H,14,15,16)
InChIKeyJUZCSTNMQPNONR-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.19
Rot. Bonds6

About N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine

N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine (PubChem CID 115516967) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine.

Molecular Properties

Compound NameN-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine
PubChem CID115516967
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC NameN-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine
SMILESCCNC(CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H15F3N4/c1-2-13-7(8-14-6-15-16-8)4-3-5-9(10,11)12/h6-7,13H,2-5H2,1H3,(H,14,15,16)
InChIKeyJUZCSTNMQPNONR-UHFFFAOYSA-N
XLogP2.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 71757788
2-methyl-1-(4H-1,2,4-triazol-3-yl)propan-1-amine
CID 53964183
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
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 61276907
1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 17900593
2,2-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-1-amine;hydrochloride
CID 122424015
2,2-difluoro-3-(1H-1,2,4-triazol-3-yl)propan-1-amine
CID 122424016
3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride
CID 126623742
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
2-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium
CID 152238736

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine?
The IUPAC name of N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine (CID 115516967) is N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine.
What is the SMILES notation for N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine?
The canonical SMILES for N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine is CCNC(CCCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine?
The InChIKey is JUZCSTNMQPNONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-2-13-7(8-14-6-15-16-8)4-3-5-9(10,11)12/h6-7,13H,2-5H2,1H3,(H,14,15,16).
What are the key properties of N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine?
N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine is sourced from PubChem (CID 115516967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).