3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole

C15H18N6S — CID 155823239

IUPAC3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCn1ncnc1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C15H18N6S/c1-19-14(16-11-17-19)10-20-6-8-21(9-7-20)15-12-4-2-3-5-13(12)22-18-15/h2-5,11H,6-10H2,1H3
InChIKeyZVOOHUPYGRHUSR-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.75
Rot. Bonds3

About 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 155823239) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID155823239
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCn1ncnc1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C15H18N6S/c1-19-14(16-11-17-19)10-20-6-8-21(9-7-20)15-12-4-2-3-5-13(12)22-18-15/h2-5,11H,6-10H2,1H3
InChIKeyZVOOHUPYGRHUSR-UHFFFAOYSA-N
XLogP1.75
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole (CID 155823239) is 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole is Cn1ncnc1CN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is ZVOOHUPYGRHUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-19-14(16-11-17-19)10-20-6-8-21(9-7-20)15-12-4-2-3-5-13(12)22-18-15/h2-5,11H,6-10H2,1H3.
What are the key properties of 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 314.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 155823239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).