2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione

C18H26ClN3O2S — CID 66977276

IUPAC2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione
SMILESCC(COc1ccccc1Cl)CC(O)(Cn1[nH]cnc1=S)C(C)(C)C
InChIInChI=1S/C18H26ClN3O2S/c1-13(10-24-15-8-6-5-7-14(15)19)9-18(23,17(2,3)4)11-22-16(25)20-12-21-22/h5-8,12-13,23H,9-11H2,1-4H3,(H,20,21,25)
InChIKeyRTXCDSPNSKIITC-UHFFFAOYSA-N
MW383.95 g/mol
LogP4.48
Rot. Bonds7

About 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione

2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione (PubChem CID 66977276) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione
PubChem CID66977276
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC Name2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione
SMILESCC(COc1ccccc1Cl)CC(O)(Cn1[nH]cnc1=S)C(C)(C)C
InChIInChI=1S/C18H26ClN3O2S/c1-13(10-24-15-8-6-5-7-14(15)19)9-18(23,17(2,3)4)11-22-16(25)20-12-21-22/h5-8,12-13,23H,9-11H2,1-4H3,(H,20,21,25)
InChIKeyRTXCDSPNSKIITC-UHFFFAOYSA-N
XLogP4.48
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione
CID 67286330
(2S)-1-(2-chlorophenoxy)propan-2-amine
CID 42221597
[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid
CID 124673132
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203
3-(2-chlorophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62454588
(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828
1-chloro-2-[(1-chlorocyclopropyl)methyl]benzene;2-ethyl-1H-1,2,4-triazole-3-thione;methanol
CID 143577895
1-(2-chlorophenoxy)-5-methylhexane-2,3-diol
CID 118334255
1-chloro-2-[(2R)-2-methoxy-4-methylpentoxy]benzene
CID 58044467
1-[bis(2-methylpropyl)amino]-3-(2-chlorophenoxy)propan-2-ol
CID 2914248
[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 2286972
N-[3-(2-chlorophenoxy)-2-methylpropyl]cyclopropanamine
CID 62454591

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione (CID 66977276) is 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione is CC(COc1ccccc1Cl)CC(O)(Cn1[nH]cnc1=S)C(C)(C)C.
What is the InChIKey of 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is RTXCDSPNSKIITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2S/c1-13(10-24-15-8-6-5-7-14(15)19)9-18(23,17(2,3)4)11-22-16(25)20-12-21-22/h5-8,12-13,23H,9-11H2,1-4H3,(H,20,21,25).
What are the key properties of 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 383.95 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-5-(2-chlorophenoxy)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 66977276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).