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

C13H16ClN3 — CID 63384844

IUPAC3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-n2c(Cl)nnc2C(C)C)cc1C
InChIInChI=1S/C13H16ClN3/c1-8(2)12-15-16-13(14)17(12)11-6-5-9(3)10(4)7-11/h5-8H,1-4H3
InChIKeyROAOSRONCDGXSD-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.66
Rot. Bonds2

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

3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63384844) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63384844
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(-n2c(Cl)nnc2C(C)C)cc1C
InChIInChI=1S/C13H16ClN3/c1-8(2)12-15-16-13(14)17(12)11-6-5-9(3)10(4)7-11/h5-8H,1-4H3
InChIKeyROAOSRONCDGXSD-UHFFFAOYSA-N
XLogP3.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole (CID 63384844) is 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole is Cc1ccc(-n2c(Cl)nnc2C(C)C)cc1C.
What is the InChIKey of 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is ROAOSRONCDGXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-8(2)12-15-16-13(14)17(12)11-6-5-9(3)10(4)7-11/h5-8H,1-4H3.
What are the key properties of 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 249.74 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63384844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).