4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol

C7H8N2OS — CID 122242542

IUPAC4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol
SMILESCc1nnc(C#CC(C)O)s1
InChIInChI=1S/C7H8N2OS/c1-5(10)3-4-7-9-8-6(2)11-7/h5,10H,1-2H3
InChIKeyNQIHZEQUTRKARS-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.58
Rot. Bonds

About 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol

4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol (PubChem CID 122242542) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol
PubChem CID122242542
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol
SMILESCc1nnc(C#CC(C)O)s1
InChIInChI=1S/C7H8N2OS/c1-5(10)3-4-7-9-8-6(2)11-7/h5,10H,1-2H3
InChIKeyNQIHZEQUTRKARS-UHFFFAOYSA-N
XLogP0.58
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol (CID 122242542) is 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol is Cc1nnc(C#CC(C)O)s1.
What is the InChIKey of 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol?
The InChIKey is NQIHZEQUTRKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-5(10)3-4-7-9-8-6(2)11-7/h5,10H,1-2H3.
What are the key properties of 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol?
4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol has a molecular weight of 168.22 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-thiadiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 122242542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).