1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol

C13H12N2OS — CID 174925735

IUPAC1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)(c1ccccc1)c1snnc1C
InChIInChI=1S/C13H12N2OS/c1-3-9-13(16,11-7-5-4-6-8-11)12-10(2)14-15-17-12/h4-8,16H,1-2H3
InChIKeyNGIIOGYTKRUWEJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.11
Rot. Bonds2

About 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol

1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol (PubChem CID 174925735) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol
PubChem CID174925735
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)(c1ccccc1)c1snnc1C
InChIInChI=1S/C13H12N2OS/c1-3-9-13(16,11-7-5-4-6-8-11)12-10(2)14-15-17-12/h4-8,16H,1-2H3
InChIKeyNGIIOGYTKRUWEJ-UHFFFAOYSA-N
XLogP2.11
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.11
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

1,1-diphenylbut-2-yn-1-ol
CID 569279
1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol
CID 174925751
1,1-diphenylpent-2-yn-1-ol
CID 155311786
1,1-diphenylprop-2-yn-1-ol;ethane;rubidium(1+)
CID 157294897
3-cyclopropyl-1,1-diphenylprop-2-yn-1-ol
CID 135071972
(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol
CID 751171
3-(1-methylpiperidin-4-yl)-1,1-diphenylprop-2-yn-1-ol
CID 13266406
2-methyl-2-phenylpent-3-yn-1-ol
CID 100928293
1-[5-(2-hydroxy-2-phenylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylpropan-2-ol
CID 10618124
magnesium;1,1-diphenylbut-2-yn-1-olate;chloride
CID 162464571
diphenylmethanediol;dihydrochloride
CID 174953837
bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
CID 139195473

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol?
The IUPAC name of 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol (CID 174925735) is 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol?
The canonical SMILES for 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol is CC#CC(O)(c1ccccc1)c1snnc1C.
What is the InChIKey of 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol?
The InChIKey is NGIIOGYTKRUWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-3-9-13(16,11-7-5-4-6-8-11)12-10(2)14-15-17-12/h4-8,16H,1-2H3.
What are the key properties of 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol?
1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol has a molecular weight of 244.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 174925735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).