benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H29FN4O4S — CID 135695265

About benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695265) has the molecular formula C30H29FN4O4S and a molecular weight of 560.65 g/mol. Its IUPAC name is benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695265
• Molecular Formula: C30H29FN4O4S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.19
• IUPAC Name: benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCc3ccccc3F)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C30H29FN4O4S/c1-4-40-30-33-29-32-19(2)26(28(36)39-17-20-10-6-5-7-11-20)27(35(29)34-30)21-14-15-24(25(16-21)37-3)38-18-22-12-8-9-13-23(22)31/h5-16,27H,4,17-18H2,1-3H3,(H,32,33,34)
• InChIKey: FSGMRMHINQWODN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695265) is benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1ccc(OCc3ccccc3F)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2.

What is the InChIKey of benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FSGMRMHINQWODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4S/c1-4-40-30-33-29-32-19(2)26(28(36)39-17-20-10-6-5-7-11-20)27(35(29)34-30)21-14-15-24(25(16-21)37-3)38-18-22-12-8-9-13-23(22)31/h5-16,27H,4,17-18H2,1-3H3,(H,32,33,34).

What are the key properties of benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-ethylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).