1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium

C10H18N6S2+2 — CID 10310648

IUPAC1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium
SMILESCc1n(C)nc(SSc2nn(C)c(C)[n+]2C)[n+]1C
InChIInChI=1S/C10H18N6S2/c1-7-13(3)9(11-15(7)5)17-18-10-12-16(6)8(2)14(10)4/h1-6H3/q+2
InChIKeyHGWQIOZIXXLKTC-UHFFFAOYSA-N
MW286.43 g/mol
LogP0.22
Rot. Bonds3

About 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium

1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium (PubChem CID 10310648) has the molecular formula C10H18N6S2+2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium
PubChem CID10310648
Molecular FormulaC10H18N6S2+2
Molecular Weight286.43 g/mol
Exact Mass286.10
IUPAC Name1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium
SMILESCc1n(C)nc(SSc2nn(C)c(C)[n+]2C)[n+]1C
InChIInChI=1S/C10H18N6S2/c1-7-13(3)9(11-15(7)5)17-18-10-12-16(6)8(2)14(10)4/h1-6H3/q+2
InChIKeyHGWQIOZIXXLKTC-UHFFFAOYSA-N
XLogP0.22
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium?
The IUPAC name of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium (CID 10310648) is 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium is Cc1n(C)nc(SSc2nn(C)c(C)[n+]2C)[n+]1C.
What is the InChIKey of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium?
The InChIKey is HGWQIOZIXXLKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6S2/c1-7-13(3)9(11-15(7)5)17-18-10-12-16(6)8(2)14(10)4/h1-6H3/q+2.
What are the key properties of 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium?
1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium has a molecular weight of 286.43 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-3-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)disulfanyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 10310648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).