4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

C22H19N5OS2 — CID 4806408

IUPAC4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)n1Cc1ccccc1
InChIInChI=1S/C22H19N5OS2/c1-15-24-25-22(27(15)13-16-8-4-3-5-9-16)29-14-19(28)17(12-23)21-26(2)18-10-6-7-11-20(18)30-21/h3-11H,13-14H2,1-2H3
InChIKeyXJHNVVMOUQMQIL-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.27
Rot. Bonds6

About 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 4806408) has the molecular formula C22H19N5OS2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
PubChem CID4806408
Molecular FormulaC22H19N5OS2
Molecular Weight433.56 g/mol
Exact Mass433.10
IUPAC Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)n1Cc1ccccc1
InChIInChI=1S/C22H19N5OS2/c1-15-24-25-22(27(15)13-16-8-4-3-5-9-16)29-14-19(28)17(12-23)21-26(2)18-10-6-7-11-20(18)30-21/h3-11H,13-14H2,1-2H3
InChIKeyXJHNVVMOUQMQIL-UHFFFAOYSA-N
XLogP4.27
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile with MolForge

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Related Compounds

4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806363
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 3-phenylpropanoate
CID 7432695
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-phenylsulfanylacetate
CID 7434475
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7988889
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 9460637
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42466429
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
CID 2476885
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (CID 4806408) is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is Cc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)n1Cc1ccccc1.
What is the InChIKey of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is XJHNVVMOUQMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2/c1-15-24-25-22(27(15)13-16-8-4-3-5-9-16)29-14-19(28)17(12-23)21-26(2)18-10-6-7-11-20(18)30-21/h3-11H,13-14H2,1-2H3.
What are the key properties of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 433.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 4806408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).