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5-benzhydrylthio-1-(2-propynyl)-1H-tetrazole

HCID 13051152
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
C#CCn1nnnc1SC(c1ccccc1)c1ccccc1
InChIKey
NNVKUHSZGPTASA-UHFFFAOYSA-N
Molecular formula
C17H14N4S
Average molar mass
306.4 g/mol
Monoisotopic mass
306.09391764

Names & identifiers

Preferred name
5-benzhydrylthio-1-(2-propynyl)-1H-tetrazole
IUPAC
5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole

Names & synonyms

SCHEMBL10787714NNVKUHSZGPTASA-UHFFFAOYSA-N5-benzhydrylthio-1-(2-propynyl)-1H-tetrazole

Database identifiers

PubChem CID
13051152

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
68.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
22
Formal charge
0
Complexity
363

Related reactions

5 records
New reaction record
HRID 484813 reaction equation
HRID 484813As reactantuspto-grants-1985_08
HRID 687136 reaction equation
HRID 687136As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 1284644 reaction equation
HRID 1284644As reactantuspto-grants-1986_01
HRID 1649376 reaction equation
HRID 1649376As reactantuspto-grants-1983_11
HRID 1995784 reaction equation
HRID 1995784As reactantuspto-grants-1983_09

Compound notes

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