2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole

C17H17N7S — CID 655948

IUPAC2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1
InChIInChI=1S/C17H17N7S/c1-12-10-15(24-16(20-12)18-11-19-24)22-6-8-23(9-7-22)17-21-13-4-2-3-5-14(13)25-17/h2-5,10-11H,6-9H2,1H3
InChIKeyZKRWGPGVLZYPQJ-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.37
Rot. Bonds2

About 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole

2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 655948) has the molecular formula C17H17N7S and a molecular weight of 351.44 g/mol. Its IUPAC name is 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID655948
Molecular FormulaC17H17N7S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1
InChIInChI=1S/C17H17N7S/c1-12-10-15(24-16(20-12)18-11-19-24)22-6-8-23(9-7-22)17-21-13-4-2-3-5-14(13)25-17/h2-5,10-11H,6-9H2,1H3
InChIKeyZKRWGPGVLZYPQJ-UHFFFAOYSA-N
XLogP2.37
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole (CID 655948) is 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole is Cc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1.
What is the InChIKey of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is ZKRWGPGVLZYPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7S/c1-12-10-15(24-16(20-12)18-11-19-24)22-6-8-23(9-7-22)17-21-13-4-2-3-5-14(13)25-17/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole?
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 351.44 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 655948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).