2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

C22H14ClN5OS — CID 16872852

IUPAC2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClN5OS/c23-17-8-2-1-7-16(17)22(29)24-15-6-3-5-14(13-15)18-10-11-20-25-26-21(28(20)27-18)19-9-4-12-30-19/h1-13H,(H,24,29)
InChIKeyFMADBUKDZLQFQG-UHFFFAOYSA-N
MW431.91 g/mol
LogP5.43
Rot. Bonds4

About 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 16872852) has the molecular formula C22H14ClN5OS and a molecular weight of 431.91 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID16872852
Molecular FormulaC22H14ClN5OS
Molecular Weight431.91 g/mol
Exact Mass431.06
IUPAC Name2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClN5OS/c23-17-8-2-1-7-16(17)22(29)24-15-6-3-5-14(13-15)18-10-11-20-25-26-21(28(20)27-18)19-9-4-12-30-19/h1-13H,(H,24,29)
InChIKeyFMADBUKDZLQFQG-UHFFFAOYSA-N
XLogP5.43
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873265
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
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 16872898
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
CID 16872897
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-propyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
CID 8608320
2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 16872894
1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide
CID 121036578
2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872991
2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 16872907
2-chloro-4-fluoro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 16872852) is 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is FMADBUKDZLQFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5OS/c23-17-8-2-1-7-16(17)22(29)24-15-6-3-5-14(13-15)18-10-11-20-25-26-21(28(20)27-18)19-9-4-12-30-19/h1-13H,(H,24,29).
What are the key properties of 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 431.91 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 16872852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).