2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

C24H24N6OS — CID 78804946

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
SMILESCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H24N6OS/c1-5-30-22(17-10-8-9-16(2)13-17)26-27-24(30)32-15-21(31)18(14-25)23-28(3)19-11-6-7-12-20(19)29(23)4/h6-13H,5,15H2,1-4H3
InChIKeyZWYDFMZBNNNIIA-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.26
Rot. Bonds6

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 78804946) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
PubChem CID78804946
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
SMILESCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H24N6OS/c1-5-30-22(17-10-8-9-16(2)13-17)26-27-24(30)32-15-21(31)18(14-25)23-28(3)19-11-6-7-12-20(19)29(23)4/h6-13H,5,15H2,1-4H3
InChIKeyZWYDFMZBNNNIIA-UHFFFAOYSA-N
XLogP4.26
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.26
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'}

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Related Compounds

2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 30760107
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 30781433
4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 46639136
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40917533
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 78763339
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
CID 32830806
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylpyrazol-3-yl)acetamide
CID 51241716
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9489055

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (CID 78804946) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is CCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
The InChIKey is ZWYDFMZBNNNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-5-30-22(17-10-8-9-16(2)13-17)26-27-24(30)32-15-21(31)18(14-25)23-28(3)19-11-6-7-12-20(19)29(23)4/h6-13H,5,15H2,1-4H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 444.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 78804946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).