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

C10H17F3N4O — CID 62119200

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(NCCCOCC(F)(F)F)c1nncn1C
InChIInChI=1S/C10H17F3N4O/c1-8(9-16-15-7-17(9)2)14-4-3-5-18-6-10(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyXKUPVCFCOQQSSM-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.43
Rot. Bonds7

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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 62119200) has the molecular formula C10H17F3N4O and a molecular weight of 266.27 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID62119200
Molecular FormulaC10H17F3N4O
Molecular Weight266.27 g/mol
Exact Mass266.14
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(NCCCOCC(F)(F)F)c1nncn1C
InChIInChI=1S/C10H17F3N4O/c1-8(9-16-15-7-17(9)2)14-4-3-5-18-6-10(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyXKUPVCFCOQQSSM-UHFFFAOYSA-N
XLogP1.43
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.43
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 N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 62119200) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is CC(NCCCOCC(F)(F)F)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is XKUPVCFCOQQSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O/c1-8(9-16-15-7-17(9)2)14-4-3-5-18-6-10(11,12)13/h7-8,14H,3-6H2,1-2H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 266.27 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 62119200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).