2-ethynyl-5-phenyl-1,3,4-thiadiazole

C10H6N2S — CID 130778477

IUPAC2-ethynyl-5-phenyl-1,3,4-thiadiazole
SMILESC#Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C10H6N2S/c1-2-9-11-12-10(13-9)8-6-4-3-5-7-8/h1,3-7H
InChIKeyFYYOZRJNCUMABP-UHFFFAOYSA-N
MW186.24 g/mol
LogP2.19
Rot. Bonds1

About 2-ethynyl-5-phenyl-1,3,4-thiadiazole

2-ethynyl-5-phenyl-1,3,4-thiadiazole (PubChem CID 130778477) has the molecular formula C10H6N2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 2-ethynyl-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethynyl-5-phenyl-1,3,4-thiadiazole
PubChem CID130778477
Molecular FormulaC10H6N2S
Molecular Weight186.24 g/mol
Exact Mass186.03
IUPAC Name2-ethynyl-5-phenyl-1,3,4-thiadiazole
SMILESC#Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C10H6N2S/c1-2-9-11-12-10(13-9)8-6-4-3-5-7-8/h1,3-7H
InChIKeyFYYOZRJNCUMABP-UHFFFAOYSA-N
XLogP2.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-diphenyl-1,3,4-thiadiazole;ethane
CID 91287482
2,5-bis(4-phenylphenyl)-1,3,4-thiadiazole
CID 122206222
ethane;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole
CID 145125829
2-tert-butyl-5-phenyl-1,3,4-thiadiazole
CID 58088024
5-phenyl-N-pyridin-4-yl-1,3,4-thiadiazol-2-amine
CID 5147983
2-ethynyl-5-(4-phenylphenyl)-1,3-thiazole
CID 135307699
5-phenyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 31535225
2-(6-methyl-3-pyridinyl)-5-phenyl-1,3,4-thiadiazole
CID 157204141
2-(diazomethyl)-5-phenyl-1,3,4-thiadiazole
CID 24942095
N,N-dimethyl-1-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]methanamine
CID 59953851
2-bromo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 123928348
N-[(4-methylphenyl)methyl]-5-phenyl-1,3,4-thiadiazol-2-amine
CID 25473399

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-ethynyl-5-phenyl-1,3,4-thiadiazole (CID 130778477) is 2-ethynyl-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethynyl-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-ethynyl-5-phenyl-1,3,4-thiadiazole is C#Cc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-ethynyl-5-phenyl-1,3,4-thiadiazole?
The InChIKey is FYYOZRJNCUMABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2S/c1-2-9-11-12-10(13-9)8-6-4-3-5-7-8/h1,3-7H.
What are the key properties of 2-ethynyl-5-phenyl-1,3,4-thiadiazole?
2-ethynyl-5-phenyl-1,3,4-thiadiazole has a molecular weight of 186.24 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 130778477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).