3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

C14H14N4S2 — CID 75501155

IUPAC3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(SCc2csc(C3CC3)n2)c(C#N)c1C
InChIInChI=1S/C14H14N4S2/c1-8-9(2)17-18-14(12(8)5-15)20-7-11-6-19-13(16-11)10-3-4-10/h6,10H,3-4,7H2,1-2H3
InChIKeyAKTRLEMZAISKJQ-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.59
Rot. Bonds4

About 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 75501155) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID75501155
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(SCc2csc(C3CC3)n2)c(C#N)c1C
InChIInChI=1S/C14H14N4S2/c1-8-9(2)17-18-14(12(8)5-15)20-7-11-6-19-13(16-11)10-3-4-10/h6,10H,3-4,7H2,1-2H3
InChIKeyAKTRLEMZAISKJQ-UHFFFAOYSA-N
XLogP3.59
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (CID 75501155) is 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(SCc2csc(C3CC3)n2)c(C#N)c1C.
What is the InChIKey of 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is AKTRLEMZAISKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-8-9(2)17-18-14(12(8)5-15)20-7-11-6-19-13(16-11)10-3-4-10/h6,10H,3-4,7H2,1-2H3.
What are the key properties of 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 302.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 75501155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).