5-phenyl-3-propan-2-ylthiatriazol-3-ium

C10H12N3S+ — CID 15939355

IUPAC5-phenyl-3-propan-2-ylthiatriazol-3-ium
SMILESCC(C)[n+]1nsc(-c2ccccc2)n1
InChIInChI=1S/C10H12N3S/c1-8(2)13-11-10(14-12-13)9-6-4-3-5-7-9/h3-8H,1-2H3/q+1
InChIKeyMPXNQMLIQHARHK-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.07
Rot. Bonds2

About 5-phenyl-3-propan-2-ylthiatriazol-3-ium

5-phenyl-3-propan-2-ylthiatriazol-3-ium (PubChem CID 15939355) has the molecular formula C10H12N3S+ and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-phenyl-3-propan-2-ylthiatriazol-3-ium.

Molecular Properties

Compound Name5-phenyl-3-propan-2-ylthiatriazol-3-ium
PubChem CID15939355
Molecular FormulaC10H12N3S+
Molecular Weight206.29 g/mol
Exact Mass206.07
IUPAC Name5-phenyl-3-propan-2-ylthiatriazol-3-ium
SMILESCC(C)[n+]1nsc(-c2ccccc2)n1
InChIInChI=1S/C10H12N3S/c1-8(2)13-11-10(14-12-13)9-6-4-3-5-7-9/h3-8H,1-2H3/q+1
InChIKeyMPXNQMLIQHARHK-UHFFFAOYSA-N
XLogP2.07
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-phenyl-1,3,4-thiadiazole
CID 97425
2-Phenyl-1,3,4-thiadiazole
CID 199501
5-Phenyl-1,2,3,4-thiatriazole
CID 141919
1,3,4-Thiadiazole, 2-isopropyl-5-phenyl-
CID 605161
2-Methylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 13586968
5-Phenyl-1,2,3,4-thiatriazole 3-oxide
CID 533869
5-Phenyl-2-(propan-2-yl)-2H-tetrazole
CID 15240699
2-Ethyl-5-phenyl-1,3,4-thiadiazole
CID 58884869
2-Butan-2-yl-5-phenyl-1,3,4-thiadiazole
CID 59503100
2-(4-Methylphenyl)-1,3,4-thiadiazole
CID 20427027
3-Methyl-5-phenyltriazaphosphole
CID 14000513
2-Phenyl-5-propyl-1,3,4-thiadiazole
CID 14433465

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-propan-2-ylthiatriazol-3-ium?
The IUPAC name of 5-phenyl-3-propan-2-ylthiatriazol-3-ium (CID 15939355) is 5-phenyl-3-propan-2-ylthiatriazol-3-ium.
What is the SMILES notation for 5-phenyl-3-propan-2-ylthiatriazol-3-ium?
The canonical SMILES for 5-phenyl-3-propan-2-ylthiatriazol-3-ium is CC(C)[n+]1nsc(-c2ccccc2)n1.
What is the InChIKey of 5-phenyl-3-propan-2-ylthiatriazol-3-ium?
The InChIKey is MPXNQMLIQHARHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3S/c1-8(2)13-11-10(14-12-13)9-6-4-3-5-7-9/h3-8H,1-2H3/q+1.
What are the key properties of 5-phenyl-3-propan-2-ylthiatriazol-3-ium?
5-phenyl-3-propan-2-ylthiatriazol-3-ium has a molecular weight of 206.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-propan-2-ylthiatriazol-3-ium is sourced from PubChem (CID 15939355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).