6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol

C14H26N4OS — CID 126440803

IUPAC6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
SMILESCn1c(SCCCCCCO)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C14H26N4OS/c1-18-13(12-7-6-8-15-11-12)16-17-14(18)20-10-5-3-2-4-9-19/h12,15,19H,2-11H2,1H3/t12-/m1/s1
InChIKeyQJBXIFJMVXBKOJ-GFCCVEGCSA-N
MW298.46 g/mol
LogP1.93
Rot. Bonds8

About 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol

6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol (PubChem CID 126440803) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol.

Molecular Properties

Compound Name6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
PubChem CID126440803
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
SMILESCn1c(SCCCCCCO)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C14H26N4OS/c1-18-13(12-7-6-8-15-11-12)16-17-14(18)20-10-5-3-2-4-9-19/h12,15,19H,2-11H2,1H3/t12-/m1/s1
InChIKeyQJBXIFJMVXBKOJ-GFCCVEGCSA-N
XLogP1.93
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
The IUPAC name of 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol (CID 126440803) is 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol.
What is the SMILES notation for 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
The canonical SMILES for 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol is Cn1c(SCCCCCCO)nnc1[C@@H]1CCCNC1.
What is the InChIKey of 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
The InChIKey is QJBXIFJMVXBKOJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-18-13(12-7-6-8-15-11-12)16-17-14(18)20-10-5-3-2-4-9-19/h12,15,19H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol?
6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol has a molecular weight of 298.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol is sourced from PubChem (CID 126440803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).