(4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium

C11H15FN5S+ — CID 7449435

IUPAC(4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCn1nnnc1SCC[NH2+]Cc1ccc(F)cc1
InChIInChI=1S/C11H14FN5S/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8H2,1H3/p+1
InChIKeyZZCIUIBIJYJXAH-UHFFFAOYSA-O
MW268.34 g/mol
LogP0.20
Rot. Bonds6

About (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium

(4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium (PubChem CID 7449435) has the molecular formula C11H15FN5S+ and a molecular weight of 268.34 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
PubChem CID7449435
Molecular FormulaC11H15FN5S+
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name(4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCn1nnnc1SCC[NH2+]Cc1ccc(F)cc1
InChIInChI=1S/C11H14FN5S/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8H2,1H3/p+1
InChIKeyZZCIUIBIJYJXAH-UHFFFAOYSA-O
XLogP0.20
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The IUPAC name of (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium (CID 7449435) is (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium.
What is the SMILES notation for (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The canonical SMILES for (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium is Cn1nnnc1SCC[NH2+]Cc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The InChIKey is ZZCIUIBIJYJXAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14FN5S/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8H2,1H3/p+1.
What are the key properties of (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
(4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium has a molecular weight of 268.34 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium is sourced from PubChem (CID 7449435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).