2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione

C19H27ClFN3OS — CID 67285425

IUPAC2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(O)(CCCCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C19H27ClFN3OS/c1-18(2,3)19(25,12-24-17(26)22-13-23-24)10-6-4-5-7-14-8-9-15(21)11-16(14)20/h8-9,11,13,25H,4-7,10,12H2,1-3H3,(H,22,23,26)
InChIKeyCBAMENXCKGQJOR-UHFFFAOYSA-N
MW399.96 g/mol
LogP5.31
Rot. Bonds8

About 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione

2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione (PubChem CID 67285425) has the molecular formula C19H27ClFN3OS and a molecular weight of 399.96 g/mol. Its IUPAC name is 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione
PubChem CID67285425
Molecular FormulaC19H27ClFN3OS
Molecular Weight399.96 g/mol
Exact Mass399.15
IUPAC Name2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(O)(CCCCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C19H27ClFN3OS/c1-18(2,3)19(25,12-24-17(26)22-13-23-24)10-6-4-5-7-14-8-9-15(21)11-16(14)20/h8-9,11,13,25H,4-7,10,12H2,1-3H3,(H,22,23,26)
InChIKeyCBAMENXCKGQJOR-UHFFFAOYSA-N
XLogP5.31
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione (CID 67285425) is 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione is CC(C)(C)C(O)(CCCCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S.
What is the InChIKey of 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is CBAMENXCKGQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN3OS/c1-18(2,3)19(25,12-24-17(26)22-13-23-24)10-6-4-5-7-14-8-9-15(21)11-16(14)20/h8-9,11,13,25H,4-7,10,12H2,1-3H3,(H,22,23,26).
What are the key properties of 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione?
2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 399.96 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-7-(2-chloro-4-fluorophenyl)-2-hydroxyheptyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 67285425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).