(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H12N6O3S — CID 9408019

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCc3nnc(-c4cccs4)o3)nc2n1
InChIInChI=1S/C15H12N6O3S/c1-8-6-9(2)21-15(16-8)17-12(20-21)14(22)23-7-11-18-19-13(24-11)10-4-3-5-25-10/h3-6H,7H2,1-2H3
InChIKeyVLANASBYEMUXSN-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.21
Rot. Bonds4

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9408019) has the molecular formula C15H12N6O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9408019
Molecular FormulaC15H12N6O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCc3nnc(-c4cccs4)o3)nc2n1
InChIInChI=1S/C15H12N6O3S/c1-8-6-9(2)21-15(16-8)17-12(20-21)14(22)23-7-11-18-19-13(24-11)10-4-3-5-25-10/h3-6H,7H2,1-2H3
InChIKeyVLANASBYEMUXSN-UHFFFAOYSA-N
XLogP2.21
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659096
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 8792206
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2665035
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 41148663
2-(methoxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
CID 53017470
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7692134
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407930
N,5,7-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 77085010
(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 34168107
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 2651720
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7605230
3-phenylprop-2-enyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 71953582

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9408019) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCc3nnc(-c4cccs4)o3)nc2n1.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VLANASBYEMUXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3S/c1-8-6-9(2)21-15(16-8)17-12(20-21)14(22)23-7-11-18-19-13(24-11)10-4-3-5-25-10/h3-6H,7H2,1-2H3.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9408019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).