3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole

C11H11F2N3 — CID 50991268

IUPAC3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)c(C)c1
InChIInChI=1S/C11H11F2N3/c1-7-3-4-9(8(2)5-7)16-6-14-11(15-16)10(12)13/h3-6,10H,1-2H3
InChIKeyGAKDMFLJBXUKJL-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.82
Rot. Bonds2

About 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole

3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole (PubChem CID 50991268) has the molecular formula C11H11F2N3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole
PubChem CID50991268
Molecular FormulaC11H11F2N3
Molecular Weight223.23 g/mol
Exact Mass223.09
IUPAC Name3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)F)n2)c(C)c1
InChIInChI=1S/C11H11F2N3/c1-7-3-4-9(8(2)5-7)16-6-14-11(15-16)10(12)13/h3-6,10H,1-2H3
InChIKeyGAKDMFLJBXUKJL-UHFFFAOYSA-N
XLogP2.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Mesityl-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazol-2-ium tetrafluoroborate
CID 11551416
Bode Catalyst 3
CID 11973953
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-(3-Trifluoromethylphenyl)-1,2,4-triazole
CID 13714261
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232
1-[4-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 125478471
4-[1-(difluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 104181394
tolyl-1H-1,2,4-triazole
CID 169042
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 11551417
1,5-Diphenyl-1,2,4-triazole
CID 759888
3-chloro-5-methyl-4-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 63383535
1-(4-fluoro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-amine
CID 63860344

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole (CID 50991268) is 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)F)n2)c(C)c1.
What is the InChIKey of 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
The InChIKey is GAKDMFLJBXUKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3/c1-7-3-4-9(8(2)5-7)16-6-14-11(15-16)10(12)13/h3-6,10H,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole?
3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole has a molecular weight of 223.23 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(2,4-dimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 50991268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).