3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole

C13H15F2N3 — CID 113301450

IUPAC3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1Cc1c(F)cccc1F
InChIInChI=1S/C13H15F2N3/c1-9(2)7-18-8-16-17-13(18)6-10-11(14)4-3-5-12(10)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyABPUDFJDGNRXRR-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.80
Rot. Bonds4

About 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113301450) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113301450
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1Cc1c(F)cccc1F
InChIInChI=1S/C13H15F2N3/c1-9(2)7-18-8-16-17-13(18)6-10-11(14)4-3-5-12(10)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyABPUDFJDGNRXRR-UHFFFAOYSA-N
XLogP2.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 22938731
3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 113301405
3-(bromomethyl)-5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115400118
3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301449
5-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-1-amine
CID 62711428
3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 115399026
2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine
CID 79463763
5-(2-fluorophenyl)-3-(2-methylpropyl)imidazol-4-amine
CID 62017942
2-methyl-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 62709369
5-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-amine
CID 82849099

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 113301450) is 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is ABPUDFJDGNRXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-9(2)7-18-8-16-17-13(18)6-10-11(14)4-3-5-12(10)15/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 251.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113301450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).