1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine

C16H13ClN6O2S2 — CID 146020290

IUPAC1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H13ClN6O2S2/c17-11-3-1-10(2-4-11)8-19-16-21-15(18)23(22-16)27(24,25)12-5-6-13-14(7-12)26-9-20-13/h1-7,9H,8H2,(H3,18,19,21,22)
InChIKeyJKHKXLHRGWELFO-UHFFFAOYSA-N
MW420.91 g/mol
LogP2.97
Rot. Bonds5

About 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine (PubChem CID 146020290) has the molecular formula C16H13ClN6O2S2 and a molecular weight of 420.91 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine
PubChem CID146020290
Molecular FormulaC16H13ClN6O2S2
Molecular Weight420.91 g/mol
Exact Mass420.02
IUPAC Name1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H13ClN6O2S2/c17-11-3-1-10(2-4-11)8-19-16-21-15(18)23(22-16)27(24,25)12-5-6-13-14(7-12)26-9-20-13/h1-7,9H,8H2,(H3,18,19,21,22)
InChIKeyJKHKXLHRGWELFO-UHFFFAOYSA-N
XLogP2.97
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine (CID 146020290) is 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is JKHKXLHRGWELFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O2S2/c17-11-3-1-10(2-4-11)8-19-16-21-15(18)23(22-16)27(24,25)12-5-6-13-14(7-12)26-9-20-13/h1-7,9H,8H2,(H3,18,19,21,22).
What are the key properties of 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 420.91 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 146020290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).