3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine

C20H19N5O3S — CID 135340321

IUPAC3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine
SMILESCOc1cccc(OC)c1-n1c(SCc2cccnn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H19N5O3S/c1-13-9-10-17(28-13)19-23-24-20(29-12-14-6-5-11-21-22-14)25(19)18-15(26-2)7-4-8-16(18)27-3/h4-11H,12H2,1-3H3
InChIKeyZUVYTHSQHNGQLE-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.94
Rot. Bonds7

About 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine

3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine (PubChem CID 135340321) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine.

Molecular Properties

Compound Name3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine
PubChem CID135340321
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine
SMILESCOc1cccc(OC)c1-n1c(SCc2cccnn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H19N5O3S/c1-13-9-10-17(28-13)19-23-24-20(29-12-14-6-5-11-21-22-14)25(19)18-15(26-2)7-4-8-16(18)27-3/h4-11H,12H2,1-3H3
InChIKeyZUVYTHSQHNGQLE-UHFFFAOYSA-N
XLogP3.94
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine?
The IUPAC name of 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine (CID 135340321) is 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine.
What is the SMILES notation for 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine?
The canonical SMILES for 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine is COc1cccc(OC)c1-n1c(SCc2cccnn2)nnc1-c1ccc(C)o1.
What is the InChIKey of 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine?
The InChIKey is ZUVYTHSQHNGQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-9-10-17(28-13)19-23-24-20(29-12-14-6-5-11-21-22-14)25(19)18-15(26-2)7-4-8-16(18)27-3/h4-11H,12H2,1-3H3.
What are the key properties of 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine?
3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine has a molecular weight of 409.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridazine is sourced from PubChem (CID 135340321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).