[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate

C18H18N6O3 — CID 75512844

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)CCc2ncn[nH]2)N(C)c2ccccc21
InChIInChI=1S/C18H18N6O3/c1-23-13-5-3-4-6-14(13)24(2)18(23)12(9-19)15(25)10-27-17(26)8-7-16-20-11-21-22-16/h3-6,11H,7-8,10H2,1-2H3,(H,20,21,22)
InChIKeyBMKPUBMICCXLLN-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.17
Rot. Bonds6

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 75512844) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate
PubChem CID75512844
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)CCc2ncn[nH]2)N(C)c2ccccc21
InChIInChI=1S/C18H18N6O3/c1-23-13-5-3-4-6-14(13)24(2)18(23)12(9-19)15(25)10-27-17(26)8-7-16-20-11-21-22-16/h3-6,11H,7-8,10H2,1-2H3,(H,20,21,22)
InChIKeyBMKPUBMICCXLLN-UHFFFAOYSA-N
XLogP1.17
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate (CID 75512844) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate is CN1C(=C(C#N)C(=O)COC(=O)CCc2ncn[nH]2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is BMKPUBMICCXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-23-13-5-3-4-6-14(13)24(2)18(23)12(9-19)15(25)10-27-17(26)8-7-16-20-11-21-22-16/h3-6,11H,7-8,10H2,1-2H3,(H,20,21,22).
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 366.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 75512844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).