7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine

C19H14ClN7OS — CID 54075992

IUPAC7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(Oc1nn2c(-c3ccccc3)nnc2cc1-c1ccc(Cl)s1)c1ncn[nH]1
InChIInChI=1S/C19H14ClN7OS/c1-11(17-21-10-22-24-17)28-19-13(14-7-8-15(20)29-14)9-16-23-25-18(27(16)26-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22,24)
InChIKeyMJRXHDBIXCMZOO-UHFFFAOYSA-N
MW423.89 g/mol
LogP4.43
Rot. Bonds5

About 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine

7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 54075992) has the molecular formula C19H14ClN7OS and a molecular weight of 423.89 g/mol. Its IUPAC name is 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID54075992
Molecular FormulaC19H14ClN7OS
Molecular Weight423.89 g/mol
Exact Mass423.07
IUPAC Name7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(Oc1nn2c(-c3ccccc3)nnc2cc1-c1ccc(Cl)s1)c1ncn[nH]1
InChIInChI=1S/C19H14ClN7OS/c1-11(17-21-10-22-24-17)28-19-13(14-7-8-15(20)29-14)9-16-23-25-18(27(16)26-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22,24)
InChIKeyMJRXHDBIXCMZOO-UHFFFAOYSA-N
XLogP4.43
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine (CID 54075992) is 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine is CC(Oc1nn2c(-c3ccccc3)nnc2cc1-c1ccc(Cl)s1)c1ncn[nH]1.
What is the InChIKey of 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MJRXHDBIXCMZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7OS/c1-11(17-21-10-22-24-17)28-19-13(14-7-8-15(20)29-14)9-16-23-25-18(27(16)26-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22,24).
What are the key properties of 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 423.89 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chlorothiophen-2-yl)-3-phenyl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 54075992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).