(7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H19N5O2S — CID 136726466

About (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136726466) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136726466
• Molecular Formula: C20H19N5O2S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.13
• IUPAC Name: (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(N)=O)[C@H](c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C20H19N5O2S/c1-12-16(18(21)27)17(14-7-9-15(26)10-8-14)25-19(22-12)23-20(24-25)28-11-13-5-3-2-4-6-13/h2-10,17,26H,11H2,1H3,(H2,21,27)(H,22,23,24)/t17-/m0/s1
• InChIKey: AZTLLKFQLHGFKX-KRWDZBQOSA-N
• XLogP: 3.05
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136726466) is (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@H](c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1.

What is the InChIKey of (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is AZTLLKFQLHGFKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-16(18(21)27)17(14-7-9-15(26)10-8-14)25-19(22-12)23-20(24-25)28-11-13-5-3-2-4-6-13/h2-10,17,26H,11H2,1H3,(H2,21,27)(H,22,23,24)/t17-/m0/s1.

What are the key properties of (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136726466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).