[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine

C14H17F3N4 — CID 115944194

IUPAC[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N4/c1-2-7-21-12(19-20-13(21)9-18)8-10-3-5-11(6-4-10)14(15,16)17/h3-6H,2,7-9,18H2,1H3
InChIKeyNEEYBEZJEKWTEY-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.76
Rot. Bonds5

About [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine

[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944194) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID115944194
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N4/c1-2-7-21-12(19-20-13(21)9-18)8-10-3-5-11(6-4-10)14(15,16)17/h3-6H,2,7-9,18H2,1H3
InChIKeyNEEYBEZJEKWTEY-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944151
[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol
CID 115396597
[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593682
[5-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301704
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 115944139
[5-(2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593728
[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594081
3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117144561
3-[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]propan-1-amine
CID 82558553
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde
CID 115093118
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779

Frequently Asked Questions

What is the IUPAC name of [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine (CID 115944194) is [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NEEYBEZJEKWTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-2-7-21-12(19-20-13(21)9-18)8-10-3-5-11(6-4-10)14(15,16)17/h3-6H,2,7-9,18H2,1H3.
What are the key properties of [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine?
[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 298.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).