[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol

C13H15Cl2N3O — CID 115396528

IUPAC[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-13(2,3)18-10(7-19)16-17-12(18)8-5-4-6-9(14)11(8)15/h4-6,19H,7H2,1-3H3
InChIKeyIWMKPNLKNJDFOD-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.50
Rot. Bonds2

About [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol

[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396528) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396528
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-13(2,3)18-10(7-19)16-17-12(18)8-5-4-6-9(14)11(8)15/h4-6,19H,7H2,1-3H3
InChIKeyIWMKPNLKNJDFOD-UHFFFAOYSA-N
XLogP3.50
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576
[4-tert-butyl-5-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396506
3,5-bis(2,3-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 11617680
[5-(2,3-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594015
3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398141
[5-(2,6-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396918
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol (CID 115396528) is [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is IWMKPNLKNJDFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-13(2,3)18-10(7-19)16-17-12(18)8-5-4-6-9(14)11(8)15/h4-6,19H,7H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 300.19 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).