2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C16H20N6OS3 — CID 7850987

IUPAC2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCc2nc3ccccc3s2)n1N
InChIInChI=1S/C16H20N6OS3/c1-3-21(4-2)14(23)10-25-16-20-19-15(22(16)17)24-9-13-18-11-7-5-6-8-12(11)26-13/h5-8H,3-4,9-10,17H2,1-2H3
InChIKeyXYQGIRWAAQGFDQ-UHFFFAOYSA-N
MW408.58 g/mol
LogP2.85
Rot. Bonds8

About 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 7850987) has the molecular formula C16H20N6OS3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID7850987
Molecular FormulaC16H20N6OS3
Molecular Weight408.58 g/mol
Exact Mass408.09
IUPAC Name2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCc2nc3ccccc3s2)n1N
InChIInChI=1S/C16H20N6OS3/c1-3-21(4-2)14(23)10-25-16-20-19-15(22(16)17)24-9-13-18-11-7-5-6-8-12(11)26-13/h5-8H,3-4,9-10,17H2,1-2H3
InChIKeyXYQGIRWAAQGFDQ-UHFFFAOYSA-N
XLogP2.85
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 2558458
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 18292978
2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 47357051
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 55366326
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 3227411
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55357693
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide
CID 2801887
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 78765201
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 7850987) is 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(SCc2nc3ccccc3s2)n1N.
What is the InChIKey of 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is XYQGIRWAAQGFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS3/c1-3-21(4-2)14(23)10-25-16-20-19-15(22(16)17)24-9-13-18-11-7-5-6-8-12(11)26-13/h5-8H,3-4,9-10,17H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 408.58 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 7850987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).