5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine

C8H13F3N4O — CID 79543002

IUPAC5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine
SMILESCc1c(N)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-6-7(12)13-14-15(6)3-2-4-16-5-8(9,10)11/h2-5,12H2,1H3
InChIKeyVVXUBIBMVOCTGZ-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.14
Rot. Bonds5

About 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine

5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine (PubChem CID 79543002) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine.

Molecular Properties

Compound Name5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine
PubChem CID79543002
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine
SMILESCc1c(N)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-6-7(12)13-14-15(6)3-2-4-16-5-8(9,10)11/h2-5,12H2,1H3
InChIKeyVVXUBIBMVOCTGZ-UHFFFAOYSA-N
XLogP1.14
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
The IUPAC name of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine (CID 79543002) is 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine.
What is the SMILES notation for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
The canonical SMILES for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine is Cc1c(N)nnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
The InChIKey is VVXUBIBMVOCTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-6-7(12)13-14-15(6)3-2-4-16-5-8(9,10)11/h2-5,12H2,1H3.
What are the key properties of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine has a molecular weight of 238.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine is sourced from PubChem (CID 79543002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).