1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H38N4O3S — CID 135694801

About 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135694801) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135694801
• Molecular Formula: C30H38N4O3S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.27
• IUPAC Name: 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C(C)(C)C)cc3)c(OC)c1)C(C(C)=O)=C(C)N2
• InChI: InChI=1S/C30H38N4O3S/c1-8-9-16-38-29-32-28-31-19(2)26(20(3)35)27(34(28)33-29)22-12-15-24(25(17-22)36-7)37-18-21-10-13-23(14-11-21)30(4,5)6/h10-15,17,27H,8-9,16,18H2,1-7H3,(H,31,32,33)
• InChIKey: FNYANKUUBWMLRJ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135694801) is 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C(C)(C)C)cc3)c(OC)c1)C(C(C)=O)=C(C)N2.

What is the InChIKey of 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is FNYANKUUBWMLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-8-9-16-38-29-32-28-31-19(2)26(20(3)35)27(34(28)33-29)22-12-15-24(25(17-22)36-7)37-18-21-10-13-23(14-11-21)30(4,5)6/h10-15,17,27H,8-9,16,18H2,1-7H3,(H,31,32,33).

What are the key properties of 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 534.73 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135694801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).