[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine

C15H19F3N4 — CID 94944037

IUPAC[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
SMILESCCCCCn1nnc(CN)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N4/c1-2-3-4-9-22-14(13(10-19)20-21-22)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10,19H2,1H3
InChIKeyCFTWSOOHRFTHQO-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.61
Rot. Bonds6

About [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine

[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine (PubChem CID 94944037) has the molecular formula C15H19F3N4 and a molecular weight of 312.34 g/mol. Its IUPAC name is [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
PubChem CID94944037
Molecular FormulaC15H19F3N4
Molecular Weight312.34 g/mol
Exact Mass312.16
IUPAC Name[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
SMILESCCCCCn1nnc(CN)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N4/c1-2-3-4-9-22-14(13(10-19)20-21-22)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10,19H2,1H3
InChIKeyCFTWSOOHRFTHQO-UHFFFAOYSA-N
XLogP3.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.61
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

[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
[5-(4-tert-butylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205705
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134
[5-(3,5-dimethoxyphenyl)-1-pentyltriazol-4-yl]methanamine
CID 82205848
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048
[1-ethyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82207457
[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
CID 82205505
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 82208122
[5-(3,4-dimethoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205143

Frequently Asked Questions

What is the IUPAC name of [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The IUPAC name of [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine (CID 94944037) is [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine is CCCCCn1nnc(CN)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The InChIKey is CFTWSOOHRFTHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4/c1-2-3-4-9-22-14(13(10-19)20-21-22)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10,19H2,1H3.
What are the key properties of [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine has a molecular weight of 312.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 94944037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).