3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

C14H9Cl2N5S — CID 25330458

IUPAC3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2nc3c(Cl)cc(Cl)cc3[nH]2)c(C#N)c1C
InChIInChI=1S/C14H9Cl2N5S/c1-6-7(2)20-21-13(9(6)5-17)22-14-18-11-4-8(15)3-10(16)12(11)19-14/h3-4H,1-2H3,(H,18,19)
InChIKeyJLKBMSGHDRUFQK-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.30
Rot. Bonds2

About 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 25330458) has the molecular formula C14H9Cl2N5S and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID25330458
Molecular FormulaC14H9Cl2N5S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2nc3c(Cl)cc(Cl)cc3[nH]2)c(C#N)c1C
InChIInChI=1S/C14H9Cl2N5S/c1-6-7(2)20-21-13(9(6)5-17)22-14-18-11-4-8(15)3-10(16)12(11)19-14/h3-4H,1-2H3,(H,18,19)
InChIKeyJLKBMSGHDRUFQK-UHFFFAOYSA-N
XLogP4.30
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (CID 25330458) is 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Sc2nc3c(Cl)cc(Cl)cc3[nH]2)c(C#N)c1C.
What is the InChIKey of 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is JLKBMSGHDRUFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N5S/c1-6-7(2)20-21-13(9(6)5-17)22-14-18-11-4-8(15)3-10(16)12(11)19-14/h3-4H,1-2H3,(H,18,19).
What are the key properties of 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 350.23 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 25330458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).