2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol

C14H17Cl2N3O — CID 53378323

IUPAC2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
SMILESCC(C)(C)c1cn(CC(O)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,3)13-8-19(18-17-13)7-12(20)10-5-4-9(15)6-11(10)16/h4-6,8,12,20H,7H2,1-3H3
InChIKeyNURXYTHRMAQSNV-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.62
Rot. Bonds3

About 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol

2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol (PubChem CID 53378323) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
PubChem CID53378323
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
SMILESCC(C)(C)c1cn(CC(O)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,3)13-8-19(18-17-13)7-12(20)10-5-4-9(15)6-11(10)16/h4-6,8,12,20H,7H2,1-3H3
InChIKeyNURXYTHRMAQSNV-UHFFFAOYSA-N
XLogP3.62
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol?
The IUPAC name of 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol (CID 53378323) is 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol.
What is the SMILES notation for 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol?
The canonical SMILES for 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol is CC(C)(C)c1cn(CC(O)c2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol?
The InChIKey is NURXYTHRMAQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-14(2,3)13-8-19(18-17-13)7-12(20)10-5-4-9(15)6-11(10)16/h4-6,8,12,20H,7H2,1-3H3.
What are the key properties of 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol?
2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol has a molecular weight of 314.22 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol is sourced from PubChem (CID 53378323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).