2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile

C10H16N4S2 — CID 88674486

IUPAC2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile
SMILESCCSC(C)(CC)SC(C#N)n1cncn1
InChIInChI=1S/C10H16N4S2/c1-4-10(3,15-5-2)16-9(6-11)14-8-12-7-13-14/h7-9H,4-5H2,1-3H3
InChIKeyINZQUIGGVZFKGU-UHFFFAOYSA-N
MW256.40 g/mol
LogP2.91
Rot. Bonds6

About 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile

2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile (PubChem CID 88674486) has the molecular formula C10H16N4S2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile
PubChem CID88674486
Molecular FormulaC10H16N4S2
Molecular Weight256.40 g/mol
Exact Mass256.08
IUPAC Name2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile
SMILESCCSC(C)(CC)SC(C#N)n1cncn1
InChIInChI=1S/C10H16N4S2/c1-4-10(3,15-5-2)16-9(6-11)14-8-12-7-13-14/h7-9H,4-5H2,1-3H3
InChIKeyINZQUIGGVZFKGU-UHFFFAOYSA-N
XLogP2.91
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile?
The IUPAC name of 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile (CID 88674486) is 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile?
The canonical SMILES for 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile is CCSC(C)(CC)SC(C#N)n1cncn1.
What is the InChIKey of 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile?
The InChIKey is INZQUIGGVZFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S2/c1-4-10(3,15-5-2)16-9(6-11)14-8-12-7-13-14/h7-9H,4-5H2,1-3H3.
What are the key properties of 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile?
2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile has a molecular weight of 256.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylbutan-2-ylsulfanyl)-2-(1,2,4-triazol-1-yl)acetonitrile is sourced from PubChem (CID 88674486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).