1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C9H15F3N4O — CID 103148197

IUPAC1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1ncnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-16-8(14-6-15-16)4-7(13)2-3-17-5-9(10,11)12/h6-7H,2-5,13H2,1H3
InChIKeyUYABYXSOMVUCHT-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.65
Rot. Bonds6

About 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148197) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148197
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1ncnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-16-8(14-6-15-16)4-7(13)2-3-17-5-9(10,11)12/h6-7H,2-5,13H2,1H3
InChIKeyUYABYXSOMVUCHT-UHFFFAOYSA-N
XLogP0.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.65
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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Related Compounds

4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65605867
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-amine
CID 65606063
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606064
4,4,4-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65614113
4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65614114
5,5,5-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 79953441
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 80681953
1-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148048
1-[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148052
1-(2-Propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148096
N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148316
N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148322

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148197) is 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is Cn1ncnc1CC(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is UYABYXSOMVUCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-16-8(14-6-15-16)4-7(13)2-3-17-5-9(10,11)12/h6-7H,2-5,13H2,1H3.
What are the key properties of 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 252.24 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).