3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

C10H12BrN5OS — CID 111434538

IUPAC3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESNn1c(SCCCO)nnc1-c1cncc(Br)c1
InChIInChI=1S/C10H12BrN5OS/c11-8-4-7(5-13-6-8)9-14-15-10(16(9)12)18-3-1-2-17/h4-6,17H,1-3,12H2
InChIKeyNJOHQNNPNZHBBP-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.29
Rot. Bonds5

About 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (PubChem CID 111434538) has the molecular formula C10H12BrN5OS and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
PubChem CID111434538
Molecular FormulaC10H12BrN5OS
Molecular Weight330.21 g/mol
Exact Mass328.99
IUPAC Name3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESNn1c(SCCCO)nnc1-c1cncc(Br)c1
InChIInChI=1S/C10H12BrN5OS/c11-8-4-7(5-13-6-8)9-14-15-10(16(9)12)18-3-1-2-17/h4-6,17H,1-3,12H2
InChIKeyNJOHQNNPNZHBBP-UHFFFAOYSA-N
XLogP1.29
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (CID 111434538) is 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is Nn1c(SCCCO)nnc1-c1cncc(Br)c1.
What is the InChIKey of 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The InChIKey is NJOHQNNPNZHBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5OS/c11-8-4-7(5-13-6-8)9-14-15-10(16(9)12)18-3-1-2-17/h4-6,17H,1-3,12H2.
What are the key properties of 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol has a molecular weight of 330.21 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 111434538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).