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

C11H12ClN3O2 — CID 63383429

IUPAC3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole
SMILESCOc1cc(OC)cc(-n2c(C)nnc2Cl)c1
InChIInChI=1S/C11H12ClN3O2/c1-7-13-14-11(12)15(7)8-4-9(16-2)6-10(5-8)17-3/h4-6H,1-3H3
InChIKeyMKEKPBMFOBVUSP-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.25
Rot. Bonds3

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

3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole (PubChem CID 63383429) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole
PubChem CID63383429
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole
SMILESCOc1cc(OC)cc(-n2c(C)nnc2Cl)c1
InChIInChI=1S/C11H12ClN3O2/c1-7-13-14-11(12)15(7)8-4-9(16-2)6-10(5-8)17-3/h4-6H,1-3H3
InChIKeyMKEKPBMFOBVUSP-UHFFFAOYSA-N
XLogP2.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole (CID 63383429) is 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole is COc1cc(OC)cc(-n2c(C)nnc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole?
The InChIKey is MKEKPBMFOBVUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-7-13-14-11(12)15(7)8-4-9(16-2)6-10(5-8)17-3/h4-6H,1-3H3.
What are the key properties of 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole?
3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole has a molecular weight of 253.69 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 63383429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).