propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H29ClN4O3S — CID 135793752

About propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793752) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793752
• Molecular Formula: C30H29ClN4O3S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.16
• IUPAC Name: propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc(OCc3ccc(Cl)cc3)c2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C30H29ClN4O3S/c1-19(2)38-28(36)26-20(3)32-29-33-30(39-18-22-8-5-4-6-9-22)34-35(29)27(26)23-10-7-11-25(16-23)37-17-21-12-14-24(31)15-13-21/h4-16,19,27H,17-18H2,1-3H3,(H,32,33,34)
• InChIKey: HSQVAKFQYBBBIW-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793752) is propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(OCc3ccc(Cl)cc3)c2)n2nc(SCc3ccccc3)nc2N1.

What is the InChIKey of propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is HSQVAKFQYBBBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-19(2)38-28(36)26-20(3)32-29-33-30(39-18-22-8-5-4-6-9-22)34-35(29)27(26)23-10-7-11-25(16-23)37-17-21-12-14-24(31)15-13-21/h4-16,19,27H,17-18H2,1-3H3,(H,32,33,34).

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

propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 561.11 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-benzylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).