3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole

C5H6ClF2N3 — CID 115408777

IUPAC3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1CC(F)F
InChIInChI=1S/C5H6ClF2N3/c1-3-9-10-5(6)11(3)2-4(7)8/h4H,2H2,1H3
InChIKeyAHBCARZYZDLZBO-UHFFFAOYSA-N
MW181.57 g/mol
LogP1.51
Rot. Bonds2

About 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole

3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole (PubChem CID 115408777) has the molecular formula C5H6ClF2N3 and a molecular weight of 181.57 g/mol. Its IUPAC name is 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole
PubChem CID115408777
Molecular FormulaC5H6ClF2N3
Molecular Weight181.57 g/mol
Exact Mass181.02
IUPAC Name3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1CC(F)F
InChIInChI=1S/C5H6ClF2N3/c1-3-9-10-5(6)11(3)2-4(7)8/h4H,2H2,1H3
InChIKeyAHBCARZYZDLZBO-UHFFFAOYSA-N
XLogP1.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.57
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4,5-dimethyl-4H-1,2,4-triazole
CID 143390
3-(chloromethyl)-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23462274
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
4-Methyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811613
3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
3-(chloromethyl)-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole
CID 81665133
3-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 165981594
5-(chloromethyl)-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 165998660
5-(chloromethyl)-3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole
CID 177798736
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole (CID 115408777) is 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole is Cc1nnc(Cl)n1CC(F)F.
What is the InChIKey of 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole?
The InChIKey is AHBCARZYZDLZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF2N3/c1-3-9-10-5(6)11(3)2-4(7)8/h4H,2H2,1H3.
What are the key properties of 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole?
3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole has a molecular weight of 181.57 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 115408777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).