2,1,3-benzothiadiazol-5-ylmethanamine

C7H7N3S — CID 3058007

IUPAC2,1,3-benzothiadiazol-5-ylmethanamine
SMILESNCc1ccc2nsnc2c1
InChIInChI=1S/C7H7N3S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4,8H2
InChIKeyURBXYCAJWJKVEC-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.15
Rot. Bonds1

About 2,1,3-benzothiadiazol-5-ylmethanamine

2,1,3-benzothiadiazol-5-ylmethanamine (PubChem CID 3058007) has the molecular formula C7H7N3S and a molecular weight of 165.22 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-ylmethanamine.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-ylmethanamine
PubChem CID3058007
Molecular FormulaC7H7N3S
Molecular Weight165.22 g/mol
Exact Mass165.04
IUPAC Name2,1,3-benzothiadiazol-5-ylmethanamine
SMILESNCc1ccc2nsnc2c1
InChIInChI=1S/C7H7N3S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4,8H2
InChIKeyURBXYCAJWJKVEC-UHFFFAOYSA-N
XLogP1.15
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-1H-benzotriazole
CID 8705
4-Methyl-1H-benzotriazole
CID 122499
4-Amino-5-methylbenzo-2,1,3-benzothiadiazole
CID 960719
2,1,3-Benzothiadiazole
CID 67502
5,6-Dimethyl-2,1,3-benzoselenadiazole
CID 96655
5-Methylpiazselenol
CID 96824
Sodium tolyltriazole
CID 23687327
Benzo(c)(1,2,5)thiadiazol-4-ylmethanamine
CID 2795209
5-(Bromomethyl)-2,1,3-benzothiadiazole
CID 591004
5,6-Dimethyl-2,1,3-benzothiadiazole
CID 690255
5-Butylbenzotriazole
CID 20043962
1H-1,2,3-benzotriazole-5-carbonitrile
CID 13739009

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-ylmethanamine?
The IUPAC name of 2,1,3-benzothiadiazol-5-ylmethanamine (CID 3058007) is 2,1,3-benzothiadiazol-5-ylmethanamine.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-ylmethanamine?
The canonical SMILES for 2,1,3-benzothiadiazol-5-ylmethanamine is NCc1ccc2nsnc2c1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-ylmethanamine?
The InChIKey is URBXYCAJWJKVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4,8H2.
What are the key properties of 2,1,3-benzothiadiazol-5-ylmethanamine?
2,1,3-benzothiadiazol-5-ylmethanamine has a molecular weight of 165.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-ylmethanamine is sourced from PubChem (CID 3058007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).