6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile

C13H16N6S — CID 133392657

IUPAC6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile
SMILESCC(C)c1n[nH]c(=S)n1CCNc1cccc(C#N)n1
InChIInChI=1S/C13H16N6S/c1-9(2)12-17-18-13(20)19(12)7-6-15-11-5-3-4-10(8-14)16-11/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,18,20)
InChIKeyLWXDBNNYEUMSEO-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.44
Rot. Bonds5

About 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile

6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile (PubChem CID 133392657) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile
PubChem CID133392657
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile
SMILESCC(C)c1n[nH]c(=S)n1CCNc1cccc(C#N)n1
InChIInChI=1S/C13H16N6S/c1-9(2)12-17-18-13(20)19(12)7-6-15-11-5-3-4-10(8-14)16-11/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,18,20)
InChIKeyLWXDBNNYEUMSEO-UHFFFAOYSA-N
XLogP2.44
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile?
The IUPAC name of 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile (CID 133392657) is 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile is CC(C)c1n[nH]c(=S)n1CCNc1cccc(C#N)n1.
What is the InChIKey of 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile?
The InChIKey is LWXDBNNYEUMSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-9(2)12-17-18-13(20)19(12)7-6-15-11-5-3-4-10(8-14)16-11/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,18,20).
What are the key properties of 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile?
6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile has a molecular weight of 288.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 133392657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).