2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine

C17H14ClN5O2S2 — CID 146020331

IUPAC2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine
SMILESNc1nc(CCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H14ClN5O2S2/c18-12-4-1-11(2-5-12)3-8-16-21-17(19)23(22-16)27(24,25)13-6-7-14-15(9-13)26-10-20-14/h1-2,4-7,9-10H,3,8H2,(H2,19,21,22)
InChIKeyCTKHGSCZWYMFBH-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.15
Rot. Bonds5

About 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine

2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine (PubChem CID 146020331) has the molecular formula C17H14ClN5O2S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine
PubChem CID146020331
Molecular FormulaC17H14ClN5O2S2
Molecular Weight419.92 g/mol
Exact Mass419.03
IUPAC Name2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine
SMILESNc1nc(CCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C17H14ClN5O2S2/c18-12-4-1-11(2-5-12)3-8-16-21-17(19)23(22-16)27(24,25)13-6-7-14-15(9-13)26-10-20-14/h1-2,4-7,9-10H,3,8H2,(H2,19,21,22)
InChIKeyCTKHGSCZWYMFBH-UHFFFAOYSA-N
XLogP3.15
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine
CID 146020290
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium
CID 163845945
6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
CID 167892269
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 146309115
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538082
5-[(4-chlorophenyl)methylsulfanyl]-2-(3-methoxyphenyl)sulfonyl-1,2,4-triazol-3-amine
CID 146020320
2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235721
ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate
CID 142783948
6-amino-N-(1,3-benzothiazol-6-yl)pyridine-3-sulfonamide
CID 107801222
2-(1,3-benzothiazol-6-ylsulfonyl)-2-methylpropanamide
CID 91193579
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 10118088

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine (CID 146020331) is 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine is Nc1nc(CCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine?
The InChIKey is CTKHGSCZWYMFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S2/c18-12-4-1-11(2-5-12)3-8-16-21-17(19)23(22-16)27(24,25)13-6-7-14-15(9-13)26-10-20-14/h1-2,4-7,9-10H,3,8H2,(H2,19,21,22).
What are the key properties of 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine?
2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine has a molecular weight of 419.92 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).