3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium

C18H18N3S+ — CID 10992906

IUPAC3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium
SMILESCC[n+]1cc(-c2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H18N3S/c1-2-21-13-17(16-11-7-4-8-12-16)19-18(20-21)22-14-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3/q+1
InChIKeyVDLVVPSSHVGRGO-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.74
Rot. Bonds5

About 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium

3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium (PubChem CID 10992906) has the molecular formula C18H18N3S+ and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium.

Molecular Properties

Compound Name3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium
PubChem CID10992906
Molecular FormulaC18H18N3S+
Molecular Weight308.43 g/mol
Exact Mass308.12
IUPAC Name3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium
SMILESCC[n+]1cc(-c2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H18N3S/c1-2-21-13-17(16-11-7-4-8-12-16)19-18(20-21)22-14-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3/q+1
InChIKeyVDLVVPSSHVGRGO-UHFFFAOYSA-N
XLogP3.74
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.74
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

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CID 13116377
2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
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2-benzylsulfanyl-4-phenoxy-6-phenylpyrimidine
CID 42845948
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-6-phenylpyrimidine
CID 162640165
2-benzylsulfanyl-4-(2-methylphenoxy)-6-phenylpyrimidine
CID 46033135
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 3668980
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312
4-benzylsulfanyl-6-phenylpyrimidine
CID 16876404
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 3425381
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium?
The IUPAC name of 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium (CID 10992906) is 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium.
What is the SMILES notation for 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium?
The canonical SMILES for 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium is CC[n+]1cc(-c2ccccc2)nc(SCc2ccccc2)n1.
What is the InChIKey of 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium?
The InChIKey is VDLVVPSSHVGRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3S/c1-2-21-13-17(16-11-7-4-8-12-16)19-18(20-21)22-14-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3/q+1.
What are the key properties of 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium?
3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium has a molecular weight of 308.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-ethyl-5-phenyl-1,2,4-triazin-1-ium is sourced from PubChem (CID 10992906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).