3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine

C14H13ClN2S — CID 146323126

IUPAC3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine
SMILESCC(C)(C)c1cc(C#Cc2cccnn2)c(Cl)s1
InChIInChI=1S/C14H13ClN2S/c1-14(2,3)12-9-10(13(15)18-12)6-7-11-5-4-8-16-17-11/h4-5,8-9H,1-3H3
InChIKeyQVTVZABTMKCRGB-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.89
Rot. Bonds

About 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine

3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine (PubChem CID 146323126) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine.

Molecular Properties

Compound Name3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine
PubChem CID146323126
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine
SMILESCC(C)(C)c1cc(C#Cc2cccnn2)c(Cl)s1
InChIInChI=1S/C14H13ClN2S/c1-14(2,3)12-9-10(13(15)18-12)6-7-11-5-4-8-16-17-11/h4-5,8-9H,1-3H3
InChIKeyQVTVZABTMKCRGB-UHFFFAOYSA-N
XLogP3.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine?
The IUPAC name of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine (CID 146323126) is 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine.
What is the SMILES notation for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine?
The canonical SMILES for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine is CC(C)(C)c1cc(C#Cc2cccnn2)c(Cl)s1.
What is the InChIKey of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine?
The InChIKey is QVTVZABTMKCRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-14(2,3)12-9-10(13(15)18-12)6-7-11-5-4-8-16-17-11/h4-5,8-9H,1-3H3.
What are the key properties of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine?
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine has a molecular weight of 276.79 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridazine is sourced from PubChem (CID 146323126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).