1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole

C9H6FN8S- — CID 3300595

IUPAC1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole
SMILESFc1ccc(-n2nnnc2SCc2nnn[n-]2)cc1
InChIInChI=1S/C9H6FN8S/c10-6-1-3-7(4-2-6)18-9(13-16-17-18)19-5-8-11-14-15-12-8/h1-4H,5H2/q-1
InChIKeyJLBHQFYLEQCJLO-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.24
Rot. Bonds4

About 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole

1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole (PubChem CID 3300595) has the molecular formula C9H6FN8S- and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole
PubChem CID3300595
Molecular FormulaC9H6FN8S-
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole
SMILESFc1ccc(-n2nnnc2SCc2nnn[n-]2)cc1
InChIInChI=1S/C9H6FN8S/c10-6-1-3-7(4-2-6)18-9(13-16-17-18)19-5-8-11-14-15-12-8/h1-4H,5H2/q-1
InChIKeyJLBHQFYLEQCJLO-UHFFFAOYSA-N
XLogP0.24
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole?
The IUPAC name of 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole (CID 3300595) is 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole is Fc1ccc(-n2nnnc2SCc2nnn[n-]2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole?
The InChIKey is JLBHQFYLEQCJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN8S/c10-6-1-3-7(4-2-6)18-9(13-16-17-18)19-5-8-11-14-15-12-8/h1-4H,5H2/q-1.
What are the key properties of 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole?
1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole has a molecular weight of 277.27 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)tetrazole is sourced from PubChem (CID 3300595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).