1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol

C16H22ClN3O — CID 165363583

IUPAC1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol
SMILES[2H]C([2H])(c1ccc(Cl)cc1)C([2H])([2H])C(O)(C(C)(C)C)C([2H])([2H])n1cncn1
InChIInChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i8D2,9D2,10D2
InChIKeyPXMNMQRDXWABCY-ODBROWPQSA-N
MW313.86 g/mol
LogP3.34
Rot. Bonds5

About 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol

1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol (PubChem CID 165363583) has the molecular formula C16H22ClN3O and a molecular weight of 313.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol
PubChem CID165363583
Molecular FormulaC16H22ClN3O
Molecular Weight313.86 g/mol
Exact Mass313.18
IUPAC Name1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol
SMILES[2H]C([2H])(c1ccc(Cl)cc1)C([2H])([2H])C(O)(C(C)(C)C)C([2H])([2H])n1cncn1
InChIInChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i8D2,9D2,10D2
InChIKeyPXMNMQRDXWABCY-ODBROWPQSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol with MolForge

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Related Compounds

(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
1-(4-chlorophenyl)-2,4,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 56979800
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14620416
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol (CID 165363583) is 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol is [2H]C([2H])(c1ccc(Cl)cc1)C([2H])([2H])C(O)(C(C)(C)C)C([2H])([2H])n1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol?
The InChIKey is PXMNMQRDXWABCY-ODBROWPQSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i8D2,9D2,10D2.
What are the key properties of 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol?
1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol has a molecular weight of 313.86 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1,1,2,2-tetradeuterio-3-[dideuterio(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpentan-3-ol is sourced from PubChem (CID 165363583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).