N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine

C13H14ClF3N4 — CID 66206284

IUPACN-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1
InChIInChI=1S/C13H14ClF3N4/c1-2-5-18-7-10-8-21(20-19-10)12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyUTPLMLWXAXDEAU-UHFFFAOYSA-N
MW318.73 g/mol
LogP3.44
Rot. Bonds5

About N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66206284) has the molecular formula C13H14ClF3N4 and a molecular weight of 318.73 g/mol. Its IUPAC name is N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66206284
Molecular FormulaC13H14ClF3N4
Molecular Weight318.73 g/mol
Exact Mass318.09
IUPAC NameN-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1
InChIInChI=1S/C13H14ClF3N4/c1-2-5-18-7-10-8-21(20-19-10)12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyUTPLMLWXAXDEAU-UHFFFAOYSA-N
XLogP3.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.44
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-[4-Chloro-3-(trifluoromethyl)phenyl]triazole
CID 13106125
1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]-4-methyltriazole
CID 146437909
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-propyl-1H-1,2,3-triazole
CID 11508088
4-tert-butyl-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 11530153
2-(1-(4-chloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)-N-(pyridin-4-ylmethyl)aniline
CID 44564574
[1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 168283142
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-pentyl-1H-1,2,3-triazole
CID 11494077
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-hexyl-1H-1,2,3-triazole
CID 11574159
4-butyl-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 11602498
1-(4-Chlorophenyl)-4-(difluoromethyl)triazole
CID 16074344
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-pentyl-1H-1,2,3-triazole
CID 11631687
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-propyl-1H-1,2,3-triazole
CID 11659826

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine (CID 66206284) is N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1.
What is the InChIKey of N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is UTPLMLWXAXDEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4/c1-2-5-18-7-10-8-21(20-19-10)12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,18H,2,5,7H2,1H3.
What are the key properties of N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 318.73 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66206284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).