[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine

C14H18F2N4 — CID 115944116

IUPAC[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(F)c(-c2nnc(CN)n2C(C)(C)C)c1F
InChIInChI=1S/C14H18F2N4/c1-8-5-6-9(15)11(12(8)16)13-19-18-10(7-17)20(13)14(2,3)4/h5-6H,7,17H2,1-4H3
InChIKeyMLWXNHUFAIMVCX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.75
Rot. Bonds2

About [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine

[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944116) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944116
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(F)c(-c2nnc(CN)n2C(C)(C)C)c1F
InChIInChI=1S/C14H18F2N4/c1-8-5-6-9(15)11(12(8)16)13-19-18-10(7-17)20(13)14(2,3)4/h5-6H,7,17H2,1-4H3
InChIKeyMLWXNHUFAIMVCX-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
[5-(4-chloro-2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593844
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
5-(2,6-difluoro-3-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596641
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
[3-(2,6-difluoro-3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
CID 105392362
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine (CID 115944116) is [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine is Cc1ccc(F)c(-c2nnc(CN)n2C(C)(C)C)c1F.
What is the InChIKey of [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is MLWXNHUFAIMVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4/c1-8-5-6-9(15)11(12(8)16)13-19-18-10(7-17)20(13)14(2,3)4/h5-6H,7,17H2,1-4H3.
What are the key properties of [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine?
[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 280.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).