ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H19N7O2S2 — CID 135693787

About ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135693787) has the molecular formula C22H19N7O2S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135693787
• Molecular Formula: C22H19N7O2S2
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.10
• IUPAC Name: ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2ncnn2C1c1ccccn1
• InChI: InChI=1S/C22H19N7O2S2/c1-2-31-20(30)17-16(12-32-22-28-27-19(33-22)14-8-4-3-5-9-14)26-21-24-13-25-29(21)18(17)15-10-6-7-11-23-15/h3-11,13,18H,2,12H2,1H3,(H,24,25,26)
• InChIKey: FRBQYPLLZDZSRP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135693787) is ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2ncnn2C1c1ccccn1.

What is the InChIKey of ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FRBQYPLLZDZSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S2/c1-2-31-20(30)17-16(12-32-22-28-27-19(33-22)14-8-4-3-5-9-14)26-21-24-13-25-29(21)18(17)15-10-6-7-11-23-15/h3-11,13,18H,2,12H2,1H3,(H,24,25,26).

What are the key properties of ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135693787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).