1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol

C9H9N7S — CID 174652661

IUPAC1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol
SMILESSC1N(c2ccccc2)N=NN1c1cn[nH]n1
InChIInChI=1S/C9H9N7S/c17-9-15(7-4-2-1-3-5-7)13-14-16(9)8-6-10-12-11-8/h1-6,9,17H,(H,10,11,12)
InChIKeyBDGAVOLODTWILB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.63
Rot. Bonds2

About 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol

1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol (PubChem CID 174652661) has the molecular formula C9H9N7S and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol.

Molecular Properties

Compound Name1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol
PubChem CID174652661
Molecular FormulaC9H9N7S
Molecular Weight247.29 g/mol
Exact Mass247.06
IUPAC Name1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol
SMILESSC1N(c2ccccc2)N=NN1c1cn[nH]n1
InChIInChI=1S/C9H9N7S/c17-9-15(7-4-2-1-3-5-7)13-14-16(9)8-6-10-12-11-8/h1-6,9,17H,(H,10,11,12)
InChIKeyBDGAVOLODTWILB-UHFFFAOYSA-N
XLogP1.63
TPSA72.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol?
The IUPAC name of 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol (CID 174652661) is 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol.
What is the SMILES notation for 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol?
The canonical SMILES for 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol is SC1N(c2ccccc2)N=NN1c1cn[nH]n1.
What is the InChIKey of 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol?
The InChIKey is BDGAVOLODTWILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7S/c17-9-15(7-4-2-1-3-5-7)13-14-16(9)8-6-10-12-11-8/h1-6,9,17H,(H,10,11,12).
What are the key properties of 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol?
1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol has a molecular weight of 247.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(2H-triazol-4-yl)-5H-tetrazole-5-thiol is sourced from PubChem (CID 174652661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).