5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine

C13H16ClFN4 — CID 114862366

IUPAC5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)11-12(16)17-18-19(11)7-8-4-5-9(14)6-10(8)15/h4-6H,7,16H2,1-3H3
InChIKeyMYTJLTQDSFWAOF-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.00
Rot. Bonds2

About 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine

5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine (PubChem CID 114862366) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
PubChem CID114862366
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)11-12(16)17-18-19(11)7-8-4-5-9(14)6-10(8)15/h4-6H,7,16H2,1-3H3
InChIKeyMYTJLTQDSFWAOF-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine
CID 112654981
5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine
CID 106870834
5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 94943413
1-[(2,4-difluorophenyl)methyl]-5-methyltriazol-4-amine
CID 79541938
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
CID 79542486
5-tert-butyl-1-[(2-ethoxyphenyl)methyl]triazol-4-amine
CID 79547915
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
5-tert-butyl-1-(4-chloro-2-methylphenyl)triazol-4-amine
CID 79507434
1-[(4-bromo-2-fluorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542917
1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine
CID 79548181
5-tert-butyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-amine
CID 79496627
[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203357

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine (CID 114862366) is 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine is CC(C)(C)c1c(N)nnn1Cc1ccc(Cl)cc1F.
What is the InChIKey of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine?
The InChIKey is MYTJLTQDSFWAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-13(2,3)11-12(16)17-18-19(11)7-8-4-5-9(14)6-10(8)15/h4-6H,7,16H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine?
5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine has a molecular weight of 282.75 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 114862366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).