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

C13H7ClN6S — CID 133433408

IUPAC6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)nn1
InChIInChI=1S/C13H7ClN6S/c14-9-3-1-8(2-4-9)12-16-13(20-19-12)21-11-6-5-10(7-15)17-18-11/h1-6H,(H,16,19,20)
InChIKeyHOKOQEYHRPLWDS-UHFFFAOYSA-N
MW314.76 g/mol
LogP2.94
Rot. Bonds3

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

6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133433408) has the molecular formula C13H7ClN6S and a molecular weight of 314.76 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
PubChem CID133433408
Molecular FormulaC13H7ClN6S
Molecular Weight314.76 g/mol
Exact Mass314.01
IUPAC Name6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)nn1
InChIInChI=1S/C13H7ClN6S/c14-9-3-1-8(2-4-9)12-16-13(20-19-12)21-11-6-5-10(7-15)17-18-11/h1-6H,(H,16,19,20)
InChIKeyHOKOQEYHRPLWDS-UHFFFAOYSA-N
XLogP2.94
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (CID 133433408) is 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is N#Cc1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)nn1.
What is the InChIKey of 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The InChIKey is HOKOQEYHRPLWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN6S/c14-9-3-1-8(2-4-9)12-16-13(20-19-12)21-11-6-5-10(7-15)17-18-11/h1-6H,(H,16,19,20).
What are the key properties of 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 314.76 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133433408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).