3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

C11H20N4OS — CID 126433718

IUPAC3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESCn1c(SCCCO)nnc1[C@H]1CCCNC1
InChIInChI=1S/C11H20N4OS/c1-15-10(9-4-2-5-12-8-9)13-14-11(15)17-7-3-6-16/h9,12,16H,2-8H2,1H3/t9-/m0/s1
InChIKeyAMANCONMWOIIQK-VIFPVBQESA-N
MW256.37 g/mol
LogP0.76
Rot. Bonds5

About 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (PubChem CID 126433718) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
PubChem CID126433718
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESCn1c(SCCCO)nnc1[C@H]1CCCNC1
InChIInChI=1S/C11H20N4OS/c1-15-10(9-4-2-5-12-8-9)13-14-11(15)17-7-3-6-16/h9,12,16H,2-8H2,1H3/t9-/m0/s1
InChIKeyAMANCONMWOIIQK-VIFPVBQESA-N
XLogP0.76
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.76
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 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (CID 126433718) is 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is Cn1c(SCCCO)nnc1[C@H]1CCCNC1.
What is the InChIKey of 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The InChIKey is AMANCONMWOIIQK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N4OS/c1-15-10(9-4-2-5-12-8-9)13-14-11(15)17-7-3-6-16/h9,12,16H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 126433718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).