5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine

C9H3Cl3N6S — CID 81036789

IUPAC5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1nnc(Cl)c(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C9H3Cl3N6S/c10-3-1-2-4-6(18-19-17-4)5(3)13-8-7(11)15-16-9(12)14-8/h1-2H,(H,13,14,16)
InChIKeyUGOKWZHWPOIVML-UHFFFAOYSA-N
MW333.59 g/mol
LogP3.58
Rot. Bonds2

About 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 81036789) has the molecular formula C9H3Cl3N6S and a molecular weight of 333.59 g/mol. Its IUPAC name is 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID81036789
Molecular FormulaC9H3Cl3N6S
Molecular Weight333.59 g/mol
Exact Mass331.92
IUPAC Name5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1nnc(Cl)c(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C9H3Cl3N6S/c10-3-1-2-4-6(18-19-17-4)5(3)13-8-7(11)15-16-9(12)14-8/h1-2H,(H,13,14,16)
InChIKeyUGOKWZHWPOIVML-UHFFFAOYSA-N
XLogP3.58
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine (CID 81036789) is 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine is Clc1nnc(Cl)c(Nc2c(Cl)ccc3nsnc23)n1.
What is the InChIKey of 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is UGOKWZHWPOIVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3N6S/c10-3-1-2-4-6(18-19-17-4)5(3)13-8-7(11)15-16-9(12)14-8/h1-2H,(H,13,14,16).
What are the key properties of 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 333.59 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 81036789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).