1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine

C11H10Cl2N6S — CID 65475332

IUPAC1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H10Cl2N6S/c1-4(14)8-5(2)19(18-15-8)11-7(13)3-6(12)9-10(11)17-20-16-9/h3-4H,14H2,1-2H3
InChIKeyBFOPFWTYEQDWCE-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.91
Rot. Bonds2

About 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine

1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine (PubChem CID 65475332) has the molecular formula C11H10Cl2N6S and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine
PubChem CID65475332
Molecular FormulaC11H10Cl2N6S
Molecular Weight329.22 g/mol
Exact Mass328.01
IUPAC Name1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H10Cl2N6S/c1-4(14)8-5(2)19(18-15-8)11-7(13)3-6(12)9-10(11)17-20-16-9/h3-4H,14H2,1-2H3
InChIKeyBFOPFWTYEQDWCE-UHFFFAOYSA-N
XLogP2.91
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine (CID 65475332) is 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine is Cc1c(C(C)N)nnn1-c1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine?
The InChIKey is BFOPFWTYEQDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N6S/c1-4(14)8-5(2)19(18-15-8)11-7(13)3-6(12)9-10(11)17-20-16-9/h3-4H,14H2,1-2H3.
What are the key properties of 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine?
1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine has a molecular weight of 329.22 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanamine is sourced from PubChem (CID 65475332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).