[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine

C8H13F3N4 — CID 112593682

IUPAC[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1CC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-2-3-15-6(4-8(9,10)11)13-14-7(15)5-12/h2-5,12H2,1H3
InChIKeyXRMPJQHKCFJRSD-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.25
Rot. Bonds4

About [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine

[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593682) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112593682
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1CC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-2-3-15-6(4-8(9,10)11)13-14-7(15)5-12/h2-5,12H2,1H3
InChIKeyXRMPJQHKCFJRSD-UHFFFAOYSA-N
XLogP1.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592777
[5-(2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593728
[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944194
[5-(2-cyclopentylethyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593700
[5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 103213778
[5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593792
(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
CID 59438765
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396881
2-methyl-1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 64670523
N,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
CID 112596552
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 103213774

Frequently Asked Questions

What is the IUPAC name of [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (CID 112593682) is [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1CC(F)(F)F.
What is the InChIKey of [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XRMPJQHKCFJRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-2-3-15-6(4-8(9,10)11)13-14-7(15)5-12/h2-5,12H2,1H3.
What are the key properties of [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 222.21 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).