5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole

C15H17N5S — CID 154685591

IUPAC5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2nncn2CC1
InChIInChI=1S/C15H17N5S/c1-11(12-2-3-14-13(8-12)16-10-21-14)19-5-4-15-18-17-9-20(15)7-6-19/h2-3,8-11H,4-7H2,1H3
InChIKeyPGRYVWOQOIYIRS-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.51
Rot. Bonds2

About 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole

5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole (PubChem CID 154685591) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole
PubChem CID154685591
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2nncn2CC1
InChIInChI=1S/C15H17N5S/c1-11(12-2-3-14-13(8-12)16-10-21-14)19-5-4-15-18-17-9-20(15)7-6-19/h2-3,8-11H,4-7H2,1H3
InChIKeyPGRYVWOQOIYIRS-UHFFFAOYSA-N
XLogP2.51
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole (CID 154685591) is 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2nncn2CC1.
What is the InChIKey of 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole?
The InChIKey is PGRYVWOQOIYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-11(12-2-3-14-13(8-12)16-10-21-14)19-5-4-15-18-17-9-20(15)7-6-19/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole?
5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole has a molecular weight of 299.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 154685591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).