7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H31ClFN5O3S — CID 135662312

About 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662312) has the molecular formula C31H31ClFN5O3S and a molecular weight of 608.14 g/mol. Its IUPAC name is 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662312
• Molecular Formula: C31H31ClFN5O3S
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.18
• IUPAC Name: 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3c(F)cccc3Cl)cc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C31H31ClFN5O3S/c1-4-17-42-31-36-30-34-19(3)27(29(39)35-25-11-6-7-12-26(25)40-5-2)28(38(30)37-31)20-13-15-21(16-14-20)41-18-22-23(32)9-8-10-24(22)33/h6-16,28H,4-5,17-18H2,1-3H3,(H,35,39)(H,34,36,37)
• InChIKey: BVNDYAJEBCIDMT-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662312) is 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3c(F)cccc3Cl)cc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

What is the InChIKey of 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is BVNDYAJEBCIDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O3S/c1-4-17-42-31-36-30-34-19(3)27(29(39)35-25-11-6-7-12-26(25)40-5-2)28(38(30)37-31)20-13-15-21(16-14-20)41-18-22-23(32)9-8-10-24(22)33/h6-16,28H,4-5,17-18H2,1-3H3,(H,35,39)(H,34,36,37).

What are the key properties of 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 608.14 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).