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

C12H21F3N4O — CID 103148362

IUPACN-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCn1ncnc1CC(CCOCC(F)(F)F)NC
InChIInChI=1S/C12H21F3N4O/c1-3-5-19-11(17-9-18-19)7-10(16-2)4-6-20-8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyADNBDWBJUVLFSC-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.79
Rot. Bonds9

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

N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148362) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148362
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC NameN-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCn1ncnc1CC(CCOCC(F)(F)F)NC
InChIInChI=1S/C12H21F3N4O/c1-3-5-19-11(17-9-18-19)7-10(16-2)4-6-20-8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyADNBDWBJUVLFSC-UHFFFAOYSA-N
XLogP1.79
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.79
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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 63332289
N-ethyl-4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603457
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 65603458
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 65603656
4,4,4-trifluoro-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603657
4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606065
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-methylbutan-2-amine
CID 65606265
4,4,4-trifluoro-N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606266
N-ethyl-4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606468
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-amine
CID 65606470
N-ethyl-4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65614115

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148362) is N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCCn1ncnc1CC(CCOCC(F)(F)F)NC.
What is the InChIKey of N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is ADNBDWBJUVLFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-3-5-19-11(17-9-18-19)7-10(16-2)4-6-20-8-12(13,14)15/h9-10,16H,3-8H2,1-2H3.
What are the key properties of N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 294.32 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).