1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol

C17H31N3S2 — CID 88791364

IUPAC1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol
SMILESCn1c(C(S)CS)nnc1C1CCCCCCCCCCC1
InChIInChI=1S/C17H31N3S2/c1-20-16(18-19-17(20)15(22)13-21)14-11-9-7-5-3-2-4-6-8-10-12-14/h14-15,21-22H,2-13H2,1H3
InChIKeyWNJUQWPUXWHXHN-UHFFFAOYSA-N
MW341.59 g/mol
LogP5.10
Rot. Bonds3

About 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol

1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol (PubChem CID 88791364) has the molecular formula C17H31N3S2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol
PubChem CID88791364
Molecular FormulaC17H31N3S2
Molecular Weight341.59 g/mol
Exact Mass341.20
IUPAC Name1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol
SMILESCn1c(C(S)CS)nnc1C1CCCCCCCCCCC1
InChIInChI=1S/C17H31N3S2/c1-20-16(18-19-17(20)15(22)13-21)14-11-9-7-5-3-2-4-6-8-10-12-14/h14-15,21-22H,2-13H2,1H3
InChIKeyWNJUQWPUXWHXHN-UHFFFAOYSA-N
XLogP5.10
TPSA30.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
The IUPAC name of 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol (CID 88791364) is 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol.
What is the SMILES notation for 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
The canonical SMILES for 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol is Cn1c(C(S)CS)nnc1C1CCCCCCCCCCC1.
What is the InChIKey of 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
The InChIKey is WNJUQWPUXWHXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S2/c1-20-16(18-19-17(20)15(22)13-21)14-11-9-7-5-3-2-4-6-8-10-12-14/h14-15,21-22H,2-13H2,1H3.
What are the key properties of 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol has a molecular weight of 341.59 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclododecyl-4-methyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol is sourced from PubChem (CID 88791364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).