1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol

C18H16ClN5OS — CID 168640126

IUPAC1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C18H16ClN5OS/c19-10-14(25)11-20-13-4-1-3-12(9-13)15-6-7-17-21-22-18(24(17)23-15)16-5-2-8-26-16/h1-9,14,20,25H,10-11H2
InChIKeyCUJMISZHJRZJQN-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.53
Rot. Bonds6

About 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol

1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol (PubChem CID 168640126) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol
PubChem CID168640126
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C18H16ClN5OS/c19-10-14(25)11-20-13-4-1-3-12(9-13)15-6-7-17-21-22-18(24(17)23-15)16-5-2-8-26-16/h1-9,14,20,25H,10-11H2
InChIKeyCUJMISZHJRZJQN-UHFFFAOYSA-N
XLogP3.53
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 121036549
2-thiophen-2-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16872868
2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 121036572
2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872852
2-propyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
CID 8608320
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 16872898
2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 16872894
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
CID 16872897
2,4,6-trimethyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16873565
1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide
CID 121036578
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridine-3-sulfonamide
CID 16873567
2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 43971689

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol (CID 168640126) is 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol is OC(CCl)CNc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1.
What is the InChIKey of 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol?
The InChIKey is CUJMISZHJRZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c19-10-14(25)11-20-13-4-1-3-12(9-13)15-6-7-17-21-22-18(24(17)23-15)16-5-2-8-26-16/h1-9,14,20,25H,10-11H2.
What are the key properties of 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol?
1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol has a molecular weight of 385.88 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol is sourced from PubChem (CID 168640126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).