methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate

C11H17N3O2S — CID 165487875

IUPACmethyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C11H17N3O2S/c1-16-9(15)7-14-10(12-13-11(14)17)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,13,17)
InChIKeyUJFGCDAAPNGUHG-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.16
Rot. Bonds3

About methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate

methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate (PubChem CID 165487875) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
PubChem CID165487875
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1c(C2CCCCC2)n[nH]c1=S
InChIInChI=1S/C11H17N3O2S/c1-16-9(15)7-14-10(12-13-11(14)17)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,13,17)
InChIKeyUJFGCDAAPNGUHG-UHFFFAOYSA-N
XLogP2.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
The IUPAC name of methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate (CID 165487875) is methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate is COC(=O)Cn1c(C2CCCCC2)n[nH]c1=S.
What is the InChIKey of methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
The InChIKey is UJFGCDAAPNGUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-16-9(15)7-14-10(12-13-11(14)17)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,13,17).
What are the key properties of methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate has a molecular weight of 255.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 165487875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).