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

C10H17F3N4O — CID 79542461

IUPAC5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine
SMILESCC(C)c1c(N)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O/c1-7(2)8-9(14)15-16-17(8)4-3-5-18-6-10(11,12)13/h7H,3-6,14H2,1-2H3
InChIKeyCNFOFKDMMXLMSA-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.95
Rot. Bonds6

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

5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine (PubChem CID 79542461) has the molecular formula C10H17F3N4O and a molecular weight of 266.27 g/mol. Its IUPAC name is 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine.

Molecular Properties

Compound Name5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine
PubChem CID79542461
Molecular FormulaC10H17F3N4O
Molecular Weight266.27 g/mol
Exact Mass266.14
IUPAC Name5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine
SMILESCC(C)c1c(N)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O/c1-7(2)8-9(14)15-16-17(8)4-3-5-18-6-10(11,12)13/h7H,3-6,14H2,1-2H3
InChIKeyCNFOFKDMMXLMSA-UHFFFAOYSA-N
XLogP1.95
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.95
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-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
The IUPAC name of 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine (CID 79542461) is 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine.
What is the SMILES notation for 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
The canonical SMILES for 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine is CC(C)c1c(N)nnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
The InChIKey is CNFOFKDMMXLMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O/c1-7(2)8-9(14)15-16-17(8)4-3-5-18-6-10(11,12)13/h7H,3-6,14H2,1-2H3.
What are the key properties of 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine?
5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine has a molecular weight of 266.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-amine is sourced from PubChem (CID 79542461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).