3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine

C11H11N5S2 — CID 2603763

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2nc3ccccc3s2)n1N
InChIInChI=1S/C11H11N5S2/c1-7-14-15-11(16(7)12)17-6-10-13-8-4-2-3-5-9(8)18-10/h2-5H,6,12H2,1H3
InChIKeyGHYRAONRJOAISR-UHFFFAOYSA-N
MW277.38 g/mol
LogP2.20
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine

3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine (PubChem CID 2603763) has the molecular formula C11H11N5S2 and a molecular weight of 277.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
PubChem CID2603763
Molecular FormulaC11H11N5S2
Molecular Weight277.38 g/mol
Exact Mass277.05
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2nc3ccccc3s2)n1N
InChIInChI=1S/C11H11N5S2/c1-7-14-15-11(16(7)12)17-6-10-13-8-4-2-3-5-9(8)18-10/h2-5H,6,12H2,1H3
InChIKeyGHYRAONRJOAISR-UHFFFAOYSA-N
XLogP2.20
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzothiazole
CID 32030
Tetrazolo[5,1-b]benzothiazole
CID 346470
1-(1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine
CID 2311153
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 798478
N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanamine
CID 888955
(2Z)-2-[(2E)-(thiophen-2-ylmethylidene)hydrazinylidene]-2,3-dihydro-1,3-benzothiazole
CID 9555220
2-[4-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-ylmethyl)-piperazin-1-yl]-benzothiazole
CID 650572
2-{4-[1-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-piperazin-1-yl}-benzothiazole
CID 653717
3-Methylthio-4-phenyl-5-(2-thienyl)-1,2,4-triazole
CID 829881
4-(1,3-Benzothiazol-2-yl)-1,3-thiazol-2-amine
CID 4962348
2-{4-[1-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-benzothiazole
CID 647731
[5-(Benzothiazol-2-ylsulfanylmethyl)-[1,3,4]thiadiazol-2-yl]-methyl-amine
CID 652283

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine (CID 2603763) is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(SCc2nc3ccccc3s2)n1N.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is GHYRAONRJOAISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S2/c1-7-14-15-11(16(7)12)17-6-10-13-8-4-2-3-5-9(8)18-10/h2-5H,6,12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine?
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 277.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2603763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).