2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile

C23H23N7OS — CID 30760107

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1ccncc1
InChIInChI=1S/C23H23N7OS/c1-4-13-30-21(16-9-11-25-12-10-16)26-27-23(30)32-15-20(31)17(14-24)22-28(2)18-7-5-6-8-19(18)29(22)3/h5-12H,4,13,15H2,1-3H3
InChIKeyHDIONVNAHROBGK-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.73
Rot. Bonds7

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (PubChem CID 30760107) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
PubChem CID30760107
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1ccncc1
InChIInChI=1S/C23H23N7OS/c1-4-13-30-21(16-9-11-25-12-10-16)26-27-23(30)32-15-20(31)17(14-24)22-28(2)18-7-5-6-8-19(18)29(22)3/h5-12H,4,13,15H2,1-3H3
InChIKeyHDIONVNAHROBGK-UHFFFAOYSA-N
XLogP3.73
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 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) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is CCCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1ccncc1.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The InChIKey is HDIONVNAHROBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-4-13-30-21(16-9-11-25-12-10-16)26-27-23(30)32-15-20(31)17(14-24)22-28(2)18-7-5-6-8-19(18)29(22)3/h5-12H,4,13,15H2,1-3H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile has a molecular weight of 445.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 30760107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).