5-(3-isothiocyanatophenyl)-2H-tetrazole

C8H5N5S — CID 88852474

IUPAC5-(3-isothiocyanatophenyl)-2H-tetrazole
SMILESS=C=Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C8H5N5S/c14-5-9-7-3-1-2-6(4-7)8-10-12-13-11-8/h1-4H,(H,10,11,12,13)
InChIKeyNVNOVKJHLKEQNT-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.60
Rot. Bonds2

About 5-(3-isothiocyanatophenyl)-2H-tetrazole

5-(3-isothiocyanatophenyl)-2H-tetrazole (PubChem CID 88852474) has the molecular formula C8H5N5S and a molecular weight of 203.23 g/mol. Its IUPAC name is 5-(3-isothiocyanatophenyl)-2H-tetrazole.

Molecular Properties

Compound Name5-(3-isothiocyanatophenyl)-2H-tetrazole
PubChem CID88852474
Molecular FormulaC8H5N5S
Molecular Weight203.23 g/mol
Exact Mass203.03
IUPAC Name5-(3-isothiocyanatophenyl)-2H-tetrazole
SMILESS=C=Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C8H5N5S/c14-5-9-7-3-1-2-6(4-7)8-10-12-13-11-8/h1-4H,(H,10,11,12,13)
InChIKeyNVNOVKJHLKEQNT-UHFFFAOYSA-N
XLogP1.60
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-isothiocyanatophenyl)-2H-tetrazole?
The IUPAC name of 5-(3-isothiocyanatophenyl)-2H-tetrazole (CID 88852474) is 5-(3-isothiocyanatophenyl)-2H-tetrazole.
What is the SMILES notation for 5-(3-isothiocyanatophenyl)-2H-tetrazole?
The canonical SMILES for 5-(3-isothiocyanatophenyl)-2H-tetrazole is S=C=Nc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 5-(3-isothiocyanatophenyl)-2H-tetrazole?
The InChIKey is NVNOVKJHLKEQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5S/c14-5-9-7-3-1-2-6(4-7)8-10-12-13-11-8/h1-4H,(H,10,11,12,13).
What are the key properties of 5-(3-isothiocyanatophenyl)-2H-tetrazole?
5-(3-isothiocyanatophenyl)-2H-tetrazole has a molecular weight of 203.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isothiocyanatophenyl)-2H-tetrazole is sourced from PubChem (CID 88852474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).