N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine

C12H7ClN6S — CID 107800243

IUPACN-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine
SMILESClc1cc(Nc2ccc3ncsc3c2)n2ncnc2n1
InChIInChI=1S/C12H7ClN6S/c13-10-4-11(19-12(18-10)14-5-16-19)17-7-1-2-8-9(3-7)20-6-15-8/h1-6,17H
InChIKeyVBYRLRWXYVGDMF-UHFFFAOYSA-N
MW302.75 g/mol
LogP3.13
Rot. Bonds2

About N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine

N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine (PubChem CID 107800243) has the molecular formula C12H7ClN6S and a molecular weight of 302.75 g/mol. Its IUPAC name is N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine
PubChem CID107800243
Molecular FormulaC12H7ClN6S
Molecular Weight302.75 g/mol
Exact Mass302.01
IUPAC NameN-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine
SMILESClc1cc(Nc2ccc3ncsc3c2)n2ncnc2n1
InChIInChI=1S/C12H7ClN6S/c13-10-4-11(19-12(18-10)14-5-16-19)17-7-1-2-8-9(3-7)20-6-15-8/h1-6,17H
InChIKeyVBYRLRWXYVGDMF-UHFFFAOYSA-N
XLogP3.13
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile
CID 102918740
N-(6-chloropyrazin-2-yl)-1,3-benzothiazol-6-amine
CID 107268509
ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 59014091
N-(4-bromo-2-methylphenyl)-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918270
5-chloro-N-(2-chloro-5-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 107637055
N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347105
5-chloro-N-(2,2-dimethylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918505
N-[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]-1,3-benzothiazol-6-amine
CID 107800195
5-chloro-N-[(3-methylthiophen-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919005
2-N-(1,3-benzothiazol-6-yl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 107801949
2-N-(1,3-benzothiazol-6-yl)-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 107802028
2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine (CID 107800243) is N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine is Clc1cc(Nc2ccc3ncsc3c2)n2ncnc2n1.
What is the InChIKey of N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine?
The InChIKey is VBYRLRWXYVGDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN6S/c13-10-4-11(19-12(18-10)14-5-16-19)17-7-1-2-8-9(3-7)20-6-15-8/h1-6,17H.
What are the key properties of N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine?
N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine has a molecular weight of 302.75 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107800243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).