6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine

C11H10ClN5S — CID 79525794

IUPAC6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCn1cnnc1CNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H10ClN5S/c1-17-6-14-16-10(17)5-13-11-15-8-3-2-7(12)4-9(8)18-11/h2-4,6H,5H2,1H3,(H,13,15)
InChIKeyJDUUFWUBVOBSEH-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.69
Rot. Bonds3

About 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine

6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 79525794) has the molecular formula C11H10ClN5S and a molecular weight of 279.76 g/mol. Its IUPAC name is 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID79525794
Molecular FormulaC11H10ClN5S
Molecular Weight279.76 g/mol
Exact Mass279.03
IUPAC Name6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCn1cnnc1CNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H10ClN5S/c1-17-6-14-16-10(17)5-13-11-15-8-3-2-7(12)4-9(8)18-11/h2-4,6H,5H2,1H3,(H,13,15)
InChIKeyJDUUFWUBVOBSEH-UHFFFAOYSA-N
XLogP2.69
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 62117010
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 103934019
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
4,5-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-amine
CID 65169645
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
4,6-dichloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazin-2-amine
CID 62869757
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
6-chloro-N-(2,2-dicyclopropylethyl)-1,3-benzothiazol-2-amine
CID 79525165
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine (CID 79525794) is 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine is Cn1cnnc1CNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is JDUUFWUBVOBSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5S/c1-17-6-14-16-10(17)5-13-11-15-8-3-2-7(12)4-9(8)18-11/h2-4,6H,5H2,1H3,(H,13,15).
What are the key properties of 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 279.76 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79525794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).