benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate

C26H30N6O3S — CID 137090954

About benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate

benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 137090954) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate
• PubChem CID: 137090954
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate
• SMILES: CC1=C(C(N)=O)C(c2ccc(C(C)C)cc2)n2nc(SCCNC(=O)OCc3ccccc3)nc2N1
• InChI: InChI=1S/C26H30N6O3S/c1-16(2)19-9-11-20(12-10-19)22-21(23(27)33)17(3)29-24-30-25(31-32(22)24)36-14-13-28-26(34)35-15-18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H2,27,33)(H,28,34)(H,29,30,31)
• InChIKey: AOCQWSSHFNQLOF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate (CID 137090954) is benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate is CC1=C(C(N)=O)C(c2ccc(C(C)C)cc2)n2nc(SCCNC(=O)OCc3ccccc3)nc2N1.

What is the InChIKey of benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

The InChIKey is AOCQWSSHFNQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-16(2)19-9-11-20(12-10-19)22-21(23(27)33)17(3)29-24-30-25(31-32(22)24)36-14-13-28-26(34)35-15-18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H2,27,33)(H,28,34)(H,29,30,31).

What are the key properties of benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 506.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 137090954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).