4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol

C7H13N3OS — CID 61346098

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
SMILESCc1nc(SCCCCO)n[nH]1
InChIInChI=1S/C7H13N3OS/c1-6-8-7(10-9-6)12-5-3-2-4-11/h11H,2-5H2,1H3,(H,8,9,10)
InChIKeyQPLPDHOCOSDVKW-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.98
Rot. Bonds5

About 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol (PubChem CID 61346098) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
PubChem CID61346098
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
SMILESCc1nc(SCCCCO)n[nH]1
InChIInChI=1S/C7H13N3OS/c1-6-8-7(10-9-6)12-5-3-2-4-11/h11H,2-5H2,1H3,(H,8,9,10)
InChIKeyQPLPDHOCOSDVKW-UHFFFAOYSA-N
XLogP0.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol (CID 61346098) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol is Cc1nc(SCCCCO)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol?
The InChIKey is QPLPDHOCOSDVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6-8-7(10-9-6)12-5-3-2-4-11/h11H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol has a molecular weight of 187.27 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 61346098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).