2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione

C18H25Cl2N3OS — CID 87139878

IUPAC2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione
SMILESC[C@@H](Cc1ccc(Cl)cc1Cl)C[C@@H]([C@@H](O)C(C)(C)C)n1[nH]cnc1=S
InChIInChI=1S/C18H25Cl2N3OS/c1-11(7-12-5-6-13(19)9-14(12)20)8-15(16(24)18(2,3)4)23-17(25)21-10-22-23/h5-6,9-11,15-16,24H,7-8H2,1-4H3,(H,21,22,25)/t11-,15-,16+/m0/s1
InChIKeyIYRCSBXNZXXLHZ-KNXALSJPSA-N
MW402.39 g/mol
LogP5.46
Rot. Bonds6

About 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione

2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione (PubChem CID 87139878) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione
PubChem CID87139878
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC Name2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione
SMILESC[C@@H](Cc1ccc(Cl)cc1Cl)C[C@@H]([C@@H](O)C(C)(C)C)n1[nH]cnc1=S
InChIInChI=1S/C18H25Cl2N3OS/c1-11(7-12-5-6-13(19)9-14(12)20)8-15(16(24)18(2,3)4)23-17(25)21-10-22-23/h5-6,9-11,15-16,24H,7-8H2,1-4H3,(H,21,22,25)/t11-,15-,16+/m0/s1
InChIKeyIYRCSBXNZXXLHZ-KNXALSJPSA-N
XLogP5.46
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
2-[(2,4-dichlorophenyl)methyl]-3-methylbutan-1-ol
CID 66059189
4-(2,4-dichlorophenyl)-3-methylbutan-1-ol
CID 67212453
1-(2,4-dichlorophenyl)-3,3-dimethylbutan-2-amine
CID 62395202
1-(2,4-dichlorophenyl)butan-2-ol;methanol
CID 144705825
2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione
CID 67285067
1-(2,4-dichlorophenyl)pentan-2-ol
CID 60798287
1-(2-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 106867255
7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 67230664
[4-[3-(2,4-dichlorophenyl)-2-methylpropyl]phenyl]methanol
CID 142816012
3-(2,4-dichlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 62963527
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
CID 83142051

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione (CID 87139878) is 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione is C[C@@H](Cc1ccc(Cl)cc1Cl)C[C@@H]([C@@H](O)C(C)(C)C)n1[nH]cnc1=S.
What is the InChIKey of 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione?
The InChIKey is IYRCSBXNZXXLHZ-KNXALSJPSA-N. The full InChI is InChI=1S/C18H25Cl2N3OS/c1-11(7-12-5-6-13(19)9-14(12)20)8-15(16(24)18(2,3)4)23-17(25)21-10-22-23/h5-6,9-11,15-16,24H,7-8H2,1-4H3,(H,21,22,25)/t11-,15-,16+/m0/s1.
What are the key properties of 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione?
2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione has a molecular weight of 402.39 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 87139878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).