6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile

C10H9N5S — CID 115389620

IUPAC6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile
SMILESCCn1c(-c2ccc(C#N)cn2)n[nH]c1=S
InChIInChI=1S/C10H9N5S/c1-2-15-9(13-14-10(15)16)8-4-3-7(5-11)6-12-8/h3-4,6H,2H2,1H3,(H,14,16)
InChIKeyWWVBXNIQRRTKQX-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.89
Rot. Bonds2

About 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile

6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile (PubChem CID 115389620) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile
PubChem CID115389620
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile
SMILESCCn1c(-c2ccc(C#N)cn2)n[nH]c1=S
InChIInChI=1S/C10H9N5S/c1-2-15-9(13-14-10(15)16)8-4-3-7(5-11)6-12-8/h3-4,6H,2H2,1H3,(H,14,16)
InChIKeyWWVBXNIQRRTKQX-UHFFFAOYSA-N
XLogP1.89
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268774
4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268595
5-(5-cyano-2-pyridinyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366401
6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
CID 115925575
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 67070783
4-ethyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 842950
3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389556
6-methylpyridine-3-carbonitrile;propane
CID 142590874
3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82425450
4-(2-methylpropyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 114909095
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile (CID 115389620) is 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile is CCn1c(-c2ccc(C#N)cn2)n[nH]c1=S.
What is the InChIKey of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile?
The InChIKey is WWVBXNIQRRTKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-2-15-9(13-14-10(15)16)8-4-3-7(5-11)6-12-8/h3-4,6H,2H2,1H3,(H,14,16).
What are the key properties of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile?
6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile has a molecular weight of 231.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 115389620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).