3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C8H13F3N4 — CID 64553345

IUPAC3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCn1cnnc1CCNCCC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-15-6-13-14-7(15)2-4-12-5-3-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyYAHFAYOKWKCOSB-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.90
Rot. Bonds5

About 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 64553345) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID64553345
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCn1cnnc1CCNCCC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-15-6-13-14-7(15)2-4-12-5-3-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyYAHFAYOKWKCOSB-UHFFFAOYSA-N
XLogP0.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(azetidin-3-yl)-4-methyl-4H-1,2,4-triazole
CID 66509943
1-(4-Isopropyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
CID 16763504
2-(4-Methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
CID 16767398
1-(4-propyl-4H-1,2,4-triazol-3-yl)methanamine
CID 28063951
2-(4-Methyl-4H-1,2,4-triazol-3-yl)ethanamine dihydrochloride
CID 44118466
2-(4-(propan-2-yl)-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 47000736
2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 50988341
((1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl)methyl)(methyl)amine
CID 65649099
2-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine hydrochloride
CID 71755778
2-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
CID 75493399
3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
CID 119030842
3-(3-methyl-4H-1,2,4-triazol-4-yl)propan-1-amine 1.55*hydrochloride
CID 138040764

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 64553345) is 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is Cn1cnnc1CCNCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is YAHFAYOKWKCOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-15-6-13-14-7(15)2-4-12-5-3-8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64553345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).