[3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine

C9H7N5OS — CID 117337788

IUPAC[3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc3nnsc3c2)no1
InChIInChI=1S/C9H7N5OS/c10-4-8-11-9(13-15-8)5-1-2-6-7(3-5)16-14-12-6/h1-3H,4,10H2
InChIKeyCEZFSHWALZCVEU-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.20
Rot. Bonds2

About [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117337788) has the molecular formula C9H7N5OS and a molecular weight of 233.26 g/mol. Its IUPAC name is [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117337788
Molecular FormulaC9H7N5OS
Molecular Weight233.26 g/mol
Exact Mass233.04
IUPAC Name[3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc3nnsc3c2)no1
InChIInChI=1S/C9H7N5OS/c10-4-8-11-9(13-15-8)5-1-2-6-7(3-5)16-14-12-6/h1-3H,4,10H2
InChIKeyCEZFSHWALZCVEU-UHFFFAOYSA-N
XLogP1.20
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115003949
[3-(1,2-benzothiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336157
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 117325171
[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117360199
[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117330229
[3-(3-methyl-1,2-benzoxazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117332233
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-[3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117312143

Frequently Asked Questions

What is the IUPAC name of [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117337788) is [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2ccc3nnsc3c2)no1.
What is the InChIKey of [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is CEZFSHWALZCVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5OS/c10-4-8-11-9(13-15-8)5-1-2-6-7(3-5)16-14-12-6/h1-3H,4,10H2.
What are the key properties of [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 233.26 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,3-benzothiadiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117337788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).