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

C6H6N2OS — CID 122241789

IUPAC3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol
SMILESCc1nsc(C#CCO)n1
InChIInChI=1S/C6H6N2OS/c1-5-7-6(10-8-5)3-2-4-9/h9H,4H2,1H3
InChIKeyCDBSIGQYBUYRET-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.19
Rot. Bonds

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

3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol (PubChem CID 122241789) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol
PubChem CID122241789
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol
SMILESCc1nsc(C#CCO)n1
InChIInChI=1S/C6H6N2OS/c1-5-7-6(10-8-5)3-2-4-9/h9H,4H2,1H3
InChIKeyCDBSIGQYBUYRET-UHFFFAOYSA-N
XLogP0.19
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-(Propan-2-yl)-1,2,4-thiadiazol-5-yl)methanol
CID 17832025
(3-Ethyl-1,2,4-thiadiazol-5-yl)methanol
CID 67257370
(3-Methyl-1,2,4-thiadiazol-5-yl)methanol
CID 91647791
5-(3-Hydroxypropyl)-3-methyl-1,2,4-thiadiazole
CID 18967881
(5-Methyl-1,2,4-thiadiazol-3-yl)methanol
CID 20649090
(3-Tert-butyl-1,2,4-thiadiazol-5-yl)methanol
CID 57736333
3-But-2-ynoxy-5-methyl-1,2,4-thiadiazole
CID 59141936
2-(3-Methyl-1,2,4-thiadiazol-5-yl)ethanol
CID 83674191
5-Ethynyl-3-methyl-1,2,4-thiadiazole
CID 118466089
5-Methyl-3-prop-2-ynoxy-1,2,4-thiadiazole
CID 118466201
3-Ethynyl-5-methyl-1,2,4-thiadiazole
CID 169882943
1-(3-Methyl-1,2,4-thiadiazol-5-yl)propan-2-ol
CID 65273469

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol (CID 122241789) is 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol is Cc1nsc(C#CCO)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol?
The InChIKey is CDBSIGQYBUYRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c1-5-7-6(10-8-5)3-2-4-9/h9H,4H2,1H3.
What are the key properties of 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol?
3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol has a molecular weight of 154.19 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-thiadiazol-5-yl)prop-2-yn-1-ol is sourced from PubChem (CID 122241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).