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

C9H15F3N4O — CID 55037738

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cnnc1CNCCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-16-7-14-15-8(16)5-13-3-2-4-17-6-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyZHPRFSZVFOPQAZ-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.87
Rot. Bonds7

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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 55037738) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID55037738
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cnnc1CNCCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-16-7-14-15-8(16)5-13-3-2-4-17-6-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyZHPRFSZVFOPQAZ-UHFFFAOYSA-N
XLogP0.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.87
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-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 55037738) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cn1cnnc1CNCCCOCC(F)(F)F.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is ZHPRFSZVFOPQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-16-7-14-15-8(16)5-13-3-2-4-17-6-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 252.24 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 55037738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).