2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile

C18H22N10O2S — CID 89202688

IUPAC2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile
SMILESCOCCNc1nc(NCCOC)c(/N=N/c2ncn(-c3nccs3)n2)c(C)c1C#N
InChIInChI=1S/C18H22N10O2S/c1-12-13(10-19)15(20-4-7-29-2)24-16(21-5-8-30-3)14(12)25-26-17-23-11-28(27-17)18-22-6-9-31-18/h6,9,11H,4-5,7-8H2,1-3H3,(H2,20,21,24)/b26-25+
InChIKeyKRTCFSULWHYZLP-OCEACIFDSA-N
MW442.51 g/mol
LogP2.83
Rot. Bonds11

About 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile

2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile (PubChem CID 89202688) has the molecular formula C18H22N10O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile
PubChem CID89202688
Molecular FormulaC18H22N10O2S
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC Name2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile
SMILESCOCCNc1nc(NCCOC)c(/N=N/c2ncn(-c3nccs3)n2)c(C)c1C#N
InChIInChI=1S/C18H22N10O2S/c1-12-13(10-19)15(20-4-7-29-2)24-16(21-5-8-30-3)14(12)25-26-17-23-11-28(27-17)18-22-6-9-31-18/h6,9,11H,4-5,7-8H2,1-3H3,(H2,20,21,24)/b26-25+
InChIKeyKRTCFSULWHYZLP-OCEACIFDSA-N
XLogP2.83
TPSA147.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile (CID 89202688) is 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile is COCCNc1nc(NCCOC)c(/N=N/c2ncn(-c3nccs3)n2)c(C)c1C#N.
What is the InChIKey of 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile?
The InChIKey is KRTCFSULWHYZLP-OCEACIFDSA-N. The full InChI is InChI=1S/C18H22N10O2S/c1-12-13(10-19)15(20-4-7-29-2)24-16(21-5-8-30-3)14(12)25-26-17-23-11-28(27-17)18-22-6-9-31-18/h6,9,11H,4-5,7-8H2,1-3H3,(H2,20,21,24)/b26-25+.
What are the key properties of 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile?
2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile has a molecular weight of 442.51 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methoxyethylamino)-4-methyl-5-[[1-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 89202688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).