diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane

C9H19N3S — CID 90927998

IUPACdiethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane
SMILESCCS(C)(CC)C(C)c1ncn[nH]1
InChIInChI=1S/C9H19N3S/c1-5-13(4,6-2)8(3)9-10-7-11-12-9/h7-8H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyCAZWQNFCGYYELU-UHFFFAOYSA-N
MW201.34 g/mol
LogP2.34
Rot. Bonds4

About diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane

diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane (PubChem CID 90927998) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane.

Molecular Properties

Compound Namediethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane
PubChem CID90927998
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Namediethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane
SMILESCCS(C)(CC)C(C)c1ncn[nH]1
InChIInChI=1S/C9H19N3S/c1-5-13(4,6-2)8(3)9-10-7-11-12-9/h7-8H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyCAZWQNFCGYYELU-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane?
The IUPAC name of diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane (CID 90927998) is diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane.
What is the SMILES notation for diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane?
The canonical SMILES for diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane is CCS(C)(CC)C(C)c1ncn[nH]1.
What is the InChIKey of diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane?
The InChIKey is CAZWQNFCGYYELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-5-13(4,6-2)8(3)9-10-7-11-12-9/h7-8H,5-6H2,1-4H3,(H,10,11,12).
What are the key properties of diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane?
diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane has a molecular weight of 201.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[1-(1H-1,2,4-triazol-5-yl)ethyl]-λ4-sulfane is sourced from PubChem (CID 90927998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).