N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H16N6OS — CID 2472979

IUPACN-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1N(C(=O)c1nc2nccc(C)n2n1)c1nc2ccccc2s1
InChIInChI=1S/C21H16N6OS/c1-13-7-3-5-9-16(13)26(21-23-15-8-4-6-10-17(15)29-21)19(28)18-24-20-22-12-11-14(2)27(20)25-18/h3-12H,1-2H3
InChIKeyQRUWDMAIBQVYSJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.33
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2472979) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2472979
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1N(C(=O)c1nc2nccc(C)n2n1)c1nc2ccccc2s1
InChIInChI=1S/C21H16N6OS/c1-13-7-3-5-9-16(13)26(21-23-15-8-4-6-10-17(15)29-21)19(28)18-24-20-22-12-11-14(2)27(20)25-18/h3-12H,1-2H3
InChIKeyQRUWDMAIBQVYSJ-UHFFFAOYSA-N
XLogP4.33
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2472979) is N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccccc1N(C(=O)c1nc2nccc(C)n2n1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QRUWDMAIBQVYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS/c1-13-7-3-5-9-16(13)26(21-23-15-8-4-6-10-17(15)29-21)19(28)18-24-20-22-12-11-14(2)27(20)25-18/h3-12H,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 400.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2472979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).