5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C25H26N10O4S — CID 135417751

About 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417751) has the molecular formula C25H26N10O4S and a molecular weight of 562.62 g/mol. Its IUPAC name is 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135417751
• Molecular Formula: C25H26N10O4S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.19
• IUPAC Name: 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)ccc1-n1cnnn1
• InChI: InChI=1S/C25H26N10O4S/c1-16-3-5-17(6-4-16)14-34-24-22(29-31-34)25(36)28-23(27-24)18-9-11-33(12-10-18)40(37,38)19-7-8-20(21(13-19)39-2)35-15-26-30-32-35/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,27,28,36)
• InChIKey: YNKWBUNGMQUGAO-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 166.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417751) is 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)ccc1-n1cnnn1.

What is the InChIKey of 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is YNKWBUNGMQUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N10O4S/c1-16-3-5-17(6-4-16)14-34-24-22(29-31-34)25(36)28-23(27-24)18-9-11-33(12-10-18)40(37,38)19-7-8-20(21(13-19)39-2)35-15-26-30-32-35/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,27,28,36).

What are the key properties of 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 562.62 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).