N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride

C13H16ClF3N4O — CID 154900355

IUPACN-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride
SMILESCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)nn1.Cl
InChIInChI=1S/C13H15F3N4O.ClH/c1-17-7-2-8-20-9-12(18-19-20)10-3-5-11(6-4-10)21-13(14,15)16;/h3-6,9,17H,2,7-8H2,1H3;1H
InChIKeyVNCUGHZELLJMKY-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.88
Rot. Bonds6

About N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride

N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride (PubChem CID 154900355) has the molecular formula C13H16ClF3N4O and a molecular weight of 336.75 g/mol. Its IUPAC name is N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride
PubChem CID154900355
Molecular FormulaC13H16ClF3N4O
Molecular Weight336.75 g/mol
Exact Mass336.10
IUPAC NameN-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride
SMILESCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)nn1.Cl
InChIInChI=1S/C13H15F3N4O.ClH/c1-17-7-2-8-20-9-12(18-19-20)10-3-5-11(6-4-10)21-13(14,15)16;/h3-6,9,17H,2,7-8H2,1H3;1H
InChIKeyVNCUGHZELLJMKY-UHFFFAOYSA-N
XLogP2.88
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.88
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

5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine
CID 129280871
1-(2-methoxyethyl)-4-(4-methoxyphenyl)triazole
CID 50852608
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733
4-(4-butoxyphenyl)-1-ethyltriazole
CID 13399718
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489
N-methyl-1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 141113146
2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377
2-methyl-N-(2-morpholin-4-ylethyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]benzamide
CID 155542665
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791
4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11667722

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride?
The IUPAC name of N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride (CID 154900355) is N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride is CNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)nn1.Cl.
What is the InChIKey of N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride?
The InChIKey is VNCUGHZELLJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O.ClH/c1-17-7-2-8-20-9-12(18-19-20)10-3-5-11(6-4-10)21-13(14,15)16;/h3-6,9,17H,2,7-8H2,1H3;1H.
What are the key properties of N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride?
N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride has a molecular weight of 336.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 154900355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).