2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole

C15H16N4S — CID 2330315

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(Cc3nnc4n3CCCCC4)nc2c1
InChIInChI=1S/C15H16N4S/c1-2-8-13-17-18-14(19(13)9-5-1)10-15-16-11-6-3-4-7-12(11)20-15/h3-4,6-7H,1-2,5,8-10H2
InChIKeyZBYKSJMWLZDUEX-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.20
Rot. Bonds2

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole (PubChem CID 2330315) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole
PubChem CID2330315
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(Cc3nnc4n3CCCCC4)nc2c1
InChIInChI=1S/C15H16N4S/c1-2-8-13-17-18-14(19(13)9-5-1)10-15-16-11-6-3-4-7-12(11)20-15/h3-4,6-7H,1-2,5,8-10H2
InChIKeyZBYKSJMWLZDUEX-UHFFFAOYSA-N
XLogP3.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole with MolForge

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Related Compounds

3-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
CID 2603763
N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanamine
CID 888955
2-[4-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-ylmethyl)-piperazin-1-yl]-benzothiazole
CID 650572
2-[(4-Methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2142239
2-[(1-Methyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2379308
2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2572847
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2586350
2-[[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole
CID 2618292
2-[[4-Phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methylthio]-1,3-benzothiazole
CID 4270502
ethyl ({4-allyl-5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
CID 1039284
4-[[5-(1,3-Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 2105612
2-[(4-Phenyl-5-prop-2-ynylthio-1,2,4-triazol-3-yl)methylthio]benzothiazole
CID 2132822

Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole (CID 2330315) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole is c1ccc2sc(Cc3nnc4n3CCCCC4)nc2c1.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole?
The InChIKey is ZBYKSJMWLZDUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-8-13-17-18-14(19(13)9-5-1)10-15-16-11-6-3-4-7-12(11)20-15/h3-4,6-7H,1-2,5,8-10H2.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole has a molecular weight of 284.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 2330315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).