N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

C10H17F3N4 — CID 144812608

IUPACN-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(C(F)(F)F)n1CCC
InChIInChI=1S/C10H17F3N4/c1-3-5-14-7-8-15-16-9(10(11,12)13)17(8)6-4-2/h14H,3-7H2,1-2H3
InChIKeyRLSAFXWRIMKWKP-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.21
Rot. Bonds6

About N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 144812608) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID144812608
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC NameN-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(C(F)(F)F)n1CCC
InChIInChI=1S/C10H17F3N4/c1-3-5-14-7-8-15-16-9(10(11,12)13)17(8)6-4-2/h14H,3-7H2,1-2H3
InChIKeyRLSAFXWRIMKWKP-UHFFFAOYSA-N
XLogP2.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-prop-1-en-2-yl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 143706140
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593682
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62737745
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
[5-(2-methylsulfonylpropan-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396774
N-[[1-(2-cyclopentylethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735608
N-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]propan-1-amine
CID 83959748
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82205083

Frequently Asked Questions

What is the IUPAC name of N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 144812608) is N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is CCCNCc1nnc(C(F)(F)F)n1CCC.
What is the InChIKey of N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is RLSAFXWRIMKWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4/c1-3-5-14-7-8-15-16-9(10(11,12)13)17(8)6-4-2/h14H,3-7H2,1-2H3.
What are the key properties of N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 250.27 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 144812608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).