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

C14H18ClN3O2 — CID 63384429

IUPAC3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cl)nnc2C(C)(C)C)c(OC)c1
InChIInChI=1S/C14H18ClN3O2/c1-14(2,3)12-16-17-13(15)18(12)10-7-6-9(19-4)8-11(10)20-5/h6-8H,1-5H3
InChIKeyYUDDLDDFQBETHH-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.24
Rot. Bonds3

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

3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole (PubChem CID 63384429) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole
PubChem CID63384429
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cl)nnc2C(C)(C)C)c(OC)c1
InChIInChI=1S/C14H18ClN3O2/c1-14(2,3)12-16-17-13(15)18(12)10-7-6-9(19-4)8-11(10)20-5/h6-8H,1-5H3
InChIKeyYUDDLDDFQBETHH-UHFFFAOYSA-N
XLogP3.24
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-1-(2,4-dimethoxyphenyl)benzimidazol-2-amine
CID 115470423
2-(5-tert-butyltetrazol-1-yl)-5-methoxyaniline
CID 55034348
6-(2,4-dimethoxyphenyl)-1,5,7-trimethyl-4-(4-methylphenyl)pyrrolo[3,4-d]pyridazine;hydrochloride
CID 10342265
3-chloro-4-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-triazole
CID 63383429
5-tert-butyl-1-[(2,5-dimethoxyphenyl)methyl]tetrazole
CID 71914265
[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 45496721
1,2,3,5-tetramethoxybenzene;1,2,4-trimethoxybenzene
CID 54271001
[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]methanamine
CID 62737017
3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 83968202
3-(2,4-dimethoxyphenyl)-1H-imidazol-2-one
CID 103125116
4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
CID 107579551
4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 50983435

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole (CID 63384429) is 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(Cl)nnc2C(C)(C)C)c(OC)c1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole?
The InChIKey is YUDDLDDFQBETHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-14(2,3)12-16-17-13(15)18(12)10-7-6-9(19-4)8-11(10)20-5/h6-8H,1-5H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole has a molecular weight of 295.77 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(2,4-dimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 63384429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).