1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole

C16H10F3N5 — CID 140883844

IUPAC1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cnnc(C(F)(F)F)c3)n(C3CC3)c2c1
InChIInChI=1S/C16H10F3N5/c1-20-10-2-5-12-13(7-10)24(11-3-4-11)15(22-12)9-6-14(16(17,18)19)23-21-8-9/h2,5-8,11H,3-4H2
InChIKeyZZXFSHXFBGVAMY-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.40
Rot. Bonds2

About 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole

1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole (PubChem CID 140883844) has the molecular formula C16H10F3N5 and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole
PubChem CID140883844
Molecular FormulaC16H10F3N5
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Name1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cnnc(C(F)(F)F)c3)n(C3CC3)c2c1
InChIInChI=1S/C16H10F3N5/c1-20-10-2-5-12-13(7-10)24(11-3-4-11)15(22-12)9-6-14(16(17,18)19)23-21-8-9/h2,5-8,11H,3-4H2
InChIKeyZZXFSHXFBGVAMY-UHFFFAOYSA-N
XLogP4.40
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole
CID 140883856
1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole
CID 123609407
2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)pyridazin-3-yl]propan-2-ol
CID 135186331
1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole
CID 140883877
1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)pyridazin-3-yl]ethanol
CID 135186385
1-cyclopropyl-5,6-difluoro-2-(6-methoxypyridazin-4-yl)benzimidazole
CID 135186230
1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone
CID 140883885
6-bromo-1-cyclopropyl-2-pyridin-3-ylbenzimidazole
CID 121458663
1-cyclopropyl-6-fluoro-2-(1H-pyrazol-4-yl)benzimidazole
CID 155530085
2-bromo-4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 115473314
4-chloro-1-cyclopropyl-2-(6-methylpyridazin-4-yl)benzimidazole
CID 135186435
O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate
CID 135186472

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole?
The IUPAC name of 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole (CID 140883844) is 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole.
What is the SMILES notation for 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole?
The canonical SMILES for 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole is [C-]#[N+]c1ccc2nc(-c3cnnc(C(F)(F)F)c3)n(C3CC3)c2c1.
What is the InChIKey of 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole?
The InChIKey is ZZXFSHXFBGVAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5/c1-20-10-2-5-12-13(7-10)24(11-3-4-11)15(22-12)9-6-14(16(17,18)19)23-21-8-9/h2,5-8,11H,3-4H2.
What are the key properties of 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole?
1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole has a molecular weight of 329.29 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole is sourced from PubChem (CID 140883844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).