3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium

C9H11N4S+ — CID 13443963

IUPAC3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
SMILESCSc1nn(C)n[n+]1-c1ccccc1
InChIInChI=1S/C9H11N4S/c1-12-10-9(14-2)13(11-12)8-6-4-3-5-7-8/h3-7H,1-2H3/q+1
InChIKeyJJCKURUVUBDPBR-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.81
Rot. Bonds2

About 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium

3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium (PubChem CID 13443963) has the molecular formula C9H11N4S+ and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
PubChem CID13443963
Molecular FormulaC9H11N4S+
Molecular Weight207.28 g/mol
Exact Mass207.07
IUPAC Name3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
SMILESCSc1nn(C)n[n+]1-c1ccccc1
InChIInChI=1S/C9H11N4S/c1-12-10-9(14-2)13(11-12)8-6-4-3-5-7-8/h3-7H,1-2H3/q+1
InChIKeyJJCKURUVUBDPBR-UHFFFAOYSA-N
XLogP0.81
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 51050607
CID 51050607
1-methyl-5-methylsulfanyl-4-phenylimidazole
CID 130256791
4-chloro-1-methyl-5-methylsulfanyl-3-phenylpyrazole
CID 153159520
5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium
CID 10357962
5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
CID 11013369
methylsulfanyl(triphenyl)silane
CID 4091811
5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 134891299
4-methyl-5-methylsulfanyl-2-phenyltriazole
CID 12815844
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane
CID 11801450
5-fluoro-1-methyl-3,4-diphenylpyrazole
CID 174249239
4-methylsulfanyl-3,6-diphenylpyridazine
CID 135021385

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium?
The IUPAC name of 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium (CID 13443963) is 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium?
The canonical SMILES for 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium is CSc1nn(C)n[n+]1-c1ccccc1.
What is the InChIKey of 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium?
The InChIKey is JJCKURUVUBDPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N4S/c1-12-10-9(14-2)13(11-12)8-6-4-3-5-7-8/h3-7H,1-2H3/q+1.
What are the key properties of 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium?
3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium has a molecular weight of 207.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium is sourced from PubChem (CID 13443963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).