propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C31H29Cl2FN4O4S — CID 135663820

About propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663820) has the molecular formula C31H29Cl2FN4O4S and a molecular weight of 643.57 g/mol. Its IUPAC name is propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663820
• Molecular Formula: C31H29Cl2FN4O4S
• Molecular Weight: 643.57 g/mol
• Exact Mass: 642.13
• IUPAC Name: propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1
• InChI: InChI=1S/C31H29Cl2FN4O4S/c1-4-14-41-29(39)27-18(2)35-30-36-31(43-17-20-8-5-6-9-22(20)32)37-38(30)28(27)19-12-13-25(26(15-19)40-3)42-16-21-23(33)10-7-11-24(21)34/h5-13,15,28H,4,14,16-17H2,1-3H3,(H,35,36,37)
• InChIKey: SGGCJCCAFCOCJC-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663820) is propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1.

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

The InChIKey is SGGCJCCAFCOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O4S/c1-4-14-41-29(39)27-18(2)35-30-36-31(43-17-20-8-5-6-9-22(20)32)37-38(30)28(27)19-12-13-25(26(15-19)40-3)42-16-21-23(33)10-7-11-24(21)34/h5-13,15,28H,4,14,16-17H2,1-3H3,(H,35,36,37).

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

propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 643.57 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).