2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde

C16H11FN4OS — CID 167163321

IUPAC2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde
SMILESNCc1ccc(-c2nc3sc4cc(C=O)ccc4n3n2)c(F)c1
InChIInChI=1S/C16H11FN4OS/c17-12-5-9(7-18)1-3-11(12)15-19-16-21(20-15)13-4-2-10(8-22)6-14(13)23-16/h1-6,8H,7,18H2
InChIKeyYWGSVSUTHFKBSJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.02
Rot. Bonds3

About 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde

2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde (PubChem CID 167163321) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde
PubChem CID167163321
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde
SMILESNCc1ccc(-c2nc3sc4cc(C=O)ccc4n3n2)c(F)c1
InChIInChI=1S/C16H11FN4OS/c17-12-5-9(7-18)1-3-11(12)15-19-16-21(20-15)13-4-2-10(8-22)6-14(13)23-16/h1-6,8H,7,18H2
InChIKeyYWGSVSUTHFKBSJ-UHFFFAOYSA-N
XLogP3.02
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde?
The IUPAC name of 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde (CID 167163321) is 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde.
What is the SMILES notation for 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde?
The canonical SMILES for 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde is NCc1ccc(-c2nc3sc4cc(C=O)ccc4n3n2)c(F)c1.
What is the InChIKey of 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde?
The InChIKey is YWGSVSUTHFKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-12-5-9(7-18)1-3-11(12)15-19-16-21(20-15)13-4-2-10(8-22)6-14(13)23-16/h1-6,8H,7,18H2.
What are the key properties of 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde?
2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde has a molecular weight of 326.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde is sourced from PubChem (CID 167163321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).