propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H35ClN4O4S — CID 135695010

About propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695010) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695010
• Molecular Formula: C29H35ClN4O4S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.21
• IUPAC Name: propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3Cl)c(OCC)c1)C(C(=O)OCCC)=C(C)N2
• InChI: InChI=1S/C29H35ClN4O4S/c1-5-8-16-39-29-32-28-31-19(4)25(27(35)37-15-6-2)26(34(28)33-29)20-13-14-23(24(17-20)36-7-3)38-18-21-11-9-10-12-22(21)30/h9-14,17,26H,5-8,15-16,18H2,1-4H3,(H,31,32,33)
• InChIKey: YBTDIXOUMHVDBE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695010) is propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3Cl)c(OCC)c1)C(C(=O)OCCC)=C(C)N2.

What is the InChIKey of propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YBTDIXOUMHVDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4S/c1-5-8-16-39-29-32-28-31-19(4)25(27(35)37-15-6-2)26(34(28)33-29)20-13-14-23(24(17-20)36-7-3)38-18-21-11-9-10-12-22(21)30/h9-14,17,26H,5-8,15-16,18H2,1-4H3,(H,31,32,33).

What are the key properties of propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 571.14 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-butylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).