3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

C12H13N5OS — CID 80514631

IUPAC3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2ncc(CO)n2C)c(C#N)c1C
InChIInChI=1S/C12H13N5OS/c1-7-8(2)15-16-11(10(7)4-13)19-12-14-5-9(6-18)17(12)3/h5,18H,6H2,1-3H3
InChIKeyBKNMWHIKMNTRAA-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.34
Rot. Bonds3

About 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 80514631) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID80514631
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2ncc(CO)n2C)c(C#N)c1C
InChIInChI=1S/C12H13N5OS/c1-7-8(2)15-16-11(10(7)4-13)19-12-14-5-9(6-18)17(12)3/h5,18H,6H2,1-3H3
InChIKeyBKNMWHIKMNTRAA-UHFFFAOYSA-N
XLogP1.34
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (CID 80514631) is 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Sc2ncc(CO)n2C)c(C#N)c1C.
What is the InChIKey of 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is BKNMWHIKMNTRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-8(2)15-16-11(10(7)4-13)19-12-14-5-9(6-18)17(12)3/h5,18H,6H2,1-3H3.
What are the key properties of 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 275.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).