5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol

C16H22ClN3O2 — CID 168665489

IUPAC5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1O)Cn1cncn1
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)7-6-12-4-5-13(17)8-14(12)21/h4-5,8,10-11,21-22H,6-7,9H2,1-3H3
InChIKeyBALFXDCGXURXSJ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.05
Rot. Bonds5

About 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol

5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol (PubChem CID 168665489) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol.

Molecular Properties

Compound Name5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
PubChem CID168665489
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1O)Cn1cncn1
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)7-6-12-4-5-13(17)8-14(12)21/h4-5,8,10-11,21-22H,6-7,9H2,1-3H3
InChIKeyBALFXDCGXURXSJ-UHFFFAOYSA-N
XLogP3.05
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol 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

1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 151096062
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
CID 66978422
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid
CID 11975177

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol?
The IUPAC name of 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol (CID 168665489) is 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol.
What is the SMILES notation for 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol?
The canonical SMILES for 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol is CC(C)(C)C(O)(CCc1ccc(Cl)cc1O)Cn1cncn1.
What is the InChIKey of 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol?
The InChIKey is BALFXDCGXURXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)7-6-12-4-5-13(17)8-14(12)21/h4-5,8,10-11,21-22H,6-7,9H2,1-3H3.
What are the key properties of 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol?
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol has a molecular weight of 323.82 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol is sourced from PubChem (CID 168665489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).