[4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine

C10H17F3N4O — CID 103213769

IUPAC[4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O/c1-7(2)17-8(15-16-9(17)5-14)3-4-18-6-10(11,12)13/h7H,3-6,14H2,1-2H3
InChIKeyAFCWSDKPCRQYKM-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.44
Rot. Bonds6

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

[4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 103213769) has the molecular formula C10H17F3N4O and a molecular weight of 266.27 g/mol. Its IUPAC name is [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID103213769
Molecular FormulaC10H17F3N4O
Molecular Weight266.27 g/mol
Exact Mass266.14
IUPAC Name[4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O/c1-7(2)17-8(15-16-9(17)5-14)3-4-18-6-10(11,12)13/h7H,3-6,14H2,1-2H3
InChIKeyAFCWSDKPCRQYKM-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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 [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (CID 103213769) is [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1CCOCC(F)(F)F.
What is the InChIKey of [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is AFCWSDKPCRQYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O/c1-7(2)17-8(15-16-9(17)5-14)3-4-18-6-10(11,12)13/h7H,3-6,14H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 266.27 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103213769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).