6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C19H20N6OS — CID 118711401

IUPAC6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(C(C)C)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIInChI=1S/C19H20N6OS/c1-12(2)13-5-6-15(26-4)16(9-13)27-18-8-7-17-21-22-19(25(17)23-18)14-10-20-24(3)11-14/h5-12H,1-4H3
InChIKeyYMUAMHPCWQSSOK-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.81
Rot. Bonds5

About 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 118711401) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID118711401
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(C(C)C)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIInChI=1S/C19H20N6OS/c1-12(2)13-5-6-15(26-4)16(9-13)27-18-8-7-17-21-22-19(25(17)23-18)14-10-20-24(3)11-14/h5-12H,1-4H3
InChIKeyYMUAMHPCWQSSOK-UHFFFAOYSA-N
XLogP3.81
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 118711401) is 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(C(C)C)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1.
What is the InChIKey of 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is YMUAMHPCWQSSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-12(2)13-5-6-15(26-4)16(9-13)27-18-8-7-17-21-22-19(25(17)23-18)14-10-20-24(3)11-14/h5-12H,1-4H3.
What are the key properties of 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 380.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-5-propan-2-ylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 118711401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).