(4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

C12H17FN5S+ — CID 7447648

IUPAC(4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCn1nnnc1SCCC[NH2+]Cc1ccc(F)cc1
InChIInChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3/p+1
InChIKeyVUUMDFPWPMWMJQ-UHFFFAOYSA-O
MW282.37 g/mol
LogP0.60
Rot. Bonds7

About (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

(4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 7447648) has the molecular formula C12H17FN5S+ and a molecular weight of 282.37 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID7447648
Molecular FormulaC12H17FN5S+
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name(4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCn1nnnc1SCCC[NH2+]Cc1ccc(F)cc1
InChIInChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3/p+1
InChIKeyVUUMDFPWPMWMJQ-UHFFFAOYSA-O
XLogP0.60
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.60
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-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (CID 7447648) is (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is Cn1nnnc1SCCC[NH2+]Cc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is VUUMDFPWPMWMJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3/p+1.
What are the key properties of (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
(4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 282.37 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 7447648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).