3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole

C12H13ClFN3 — CID 63384351

IUPAC3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-n2c(Cl)nnc2C(C)C)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-7(2)11-15-16-12(13)17(11)10-5-4-8(3)6-9(10)14/h4-7H,1-3H3
InChIKeyJOPQWNQDKZBRLE-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.49
Rot. Bonds2

About 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63384351) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63384351
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-n2c(Cl)nnc2C(C)C)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-7(2)11-15-16-12(13)17(11)10-5-4-8(3)6-9(10)14/h4-7H,1-3H3
InChIKeyJOPQWNQDKZBRLE-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(4-chloro-2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 63389450
3-chloro-5-propan-2-yl-4-(2,3,4-trifluorophenyl)-1,2,4-triazole
CID 63383710
3-chloro-4-(2-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole
CID 55182755
4-(2-chloro-4-methylphenyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 142902861
4-(2-bromo-5-fluorophenyl)-3-chloro-5-propan-2-yl-1,2,4-triazole
CID 107639687
3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole
CID 107646085
3-chloro-4-(2-chloro-4,6-difluorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 83088449
3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63384844
3-chloro-4-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 65499865
5-chloro-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline
CID 116785571
3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63383536
1-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652586

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole (CID 63384351) is 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole is Cc1ccc(-n2c(Cl)nnc2C(C)C)c(F)c1.
What is the InChIKey of 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is JOPQWNQDKZBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-7(2)11-15-16-12(13)17(11)10-5-4-8(3)6-9(10)14/h4-7H,1-3H3.
What are the key properties of 3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 253.71 g/mol, XLogP of 3.49, 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-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63384351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).