1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H11N5O2S — CID 2082596

IUPAC1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCc3nc4ccccc4s3)nn12
InChIInChI=1S/C15H11N5O2S/c1-9-6-7-16-15-18-13(19-20(9)15)14(21)22-8-12-17-10-4-2-3-5-11(10)23-12/h2-7H,8H2,1H3
InChIKeyMLTFKEXSQFRZPS-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.40
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2082596) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2082596
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCc3nc4ccccc4s3)nn12
InChIInChI=1S/C15H11N5O2S/c1-9-6-7-16-15-18-13(19-20(9)15)14(21)22-8-12-17-10-4-2-3-5-11(10)23-12/h2-7H,8H2,1H3
InChIKeyMLTFKEXSQFRZPS-UHFFFAOYSA-N
XLogP2.40
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2082596) is 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCc3nc4ccccc4s3)nn12.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is MLTFKEXSQFRZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2S/c1-9-6-7-16-15-18-13(19-20(9)15)14(21)22-8-12-17-10-4-2-3-5-11(10)23-12/h2-7H,8H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 325.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2082596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).