1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

C16H21Cl2N3O — CID 15917745

IUPAC1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1Cl)Cn1cncn1
InChIInChI=1S/C16H21Cl2N3O/c1-15(2,3)16(22,9-21-11-19-10-20-21)7-6-12-4-5-13(17)8-14(12)18/h4-5,8,10-11,22H,6-7,9H2,1-3H3
InChIKeyGSJBXKQWBUJSPL-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.99
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (PubChem CID 15917745) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
PubChem CID15917745
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(Cl)cc1Cl)Cn1cncn1
InChIInChI=1S/C16H21Cl2N3O/c1-15(2,3)16(22,9-21-11-19-10-20-21)7-6-12-4-5-13(17)8-14(12)18/h4-5,8,10-11,22H,6-7,9H2,1-3H3
InChIKeyGSJBXKQWBUJSPL-UHFFFAOYSA-N
XLogP3.99
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
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-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-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The IUPAC name of 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (CID 15917745) is 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is CC(C)(C)C(O)(CCc1ccc(Cl)cc1Cl)Cn1cncn1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The InChIKey is GSJBXKQWBUJSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-15(2,3)16(22,9-21-11-19-10-20-21)7-6-12-4-5-13(17)8-14(12)18/h4-5,8,10-11,22H,6-7,9H2,1-3H3.
What are the key properties of 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol has a molecular weight of 342.27 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 15917745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).