3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile

C17H15ClN6S — CID 133373433

IUPAC3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)c(C#N)c1CC
InChIInChI=1S/C17H15ClN6S/c1-3-12-13(9-19)16(23-21-14(12)4-2)25-17-20-15(22-24-17)10-5-7-11(18)8-6-10/h5-8H,3-4H2,1-2H3,(H,20,22,24)
InChIKeyPDQXBJVABYLOHU-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.06
Rot. Bonds5

About 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile

3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133373433) has the molecular formula C17H15ClN6S and a molecular weight of 370.87 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133373433
Molecular FormulaC17H15ClN6S
Molecular Weight370.87 g/mol
Exact Mass370.08
IUPAC Name3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)c(C#N)c1CC
InChIInChI=1S/C17H15ClN6S/c1-3-12-13(9-19)16(23-21-14(12)4-2)25-17-20-15(22-24-17)10-5-7-11(18)8-6-10/h5-8H,3-4H2,1-2H3,(H,20,22,24)
InChIKeyPDQXBJVABYLOHU-UHFFFAOYSA-N
XLogP4.06
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile (CID 133373433) is 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)c(C#N)c1CC.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is PDQXBJVABYLOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6S/c1-3-12-13(9-19)16(23-21-14(12)4-2)25-17-20-15(22-24-17)10-5-7-11(18)8-6-10/h5-8H,3-4H2,1-2H3,(H,20,22,24).
What are the key properties of 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile?
3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 370.87 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).