2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one

C16H22ClN3O2 — CID 133052787

IUPAC2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cnc(=O)[nH]1
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,10-20-11-18-14(21)19-20)9-8-12-4-6-13(17)7-5-12/h4-7,11,22H,8-10H2,1-3H3,(H,19,21)
InChIKeyPEKHDQCGVPPILP-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one

2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one (PubChem CID 133052787) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one
PubChem CID133052787
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cnc(=O)[nH]1
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,10-20-11-18-14(21)19-20)9-8-12-4-6-13(17)7-5-12/h4-7,11,22H,8-10H2,1-3H3,(H,19,21)
InChIKeyPEKHDQCGVPPILP-UHFFFAOYSA-N
XLogP2.63
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one (CID 133052787) is 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one is CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cnc(=O)[nH]1.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PEKHDQCGVPPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,10-20-11-18-14(21)19-20)9-8-12-4-6-13(17)7-5-12/h4-7,11,22H,8-10H2,1-3H3,(H,19,21).
What are the key properties of 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one?
2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one has a molecular weight of 323.82 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 133052787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).