2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

C24H23ClFN5O3S — CID 4606185

IUPAC2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc3nc(C)c(Cc4c(F)cccc4Cl)c(C)n3n2)cc(OC)c1
InChIInChI=1S/C24H23ClFN5O3S/c1-13-18(11-19-20(25)6-5-7-21(19)26)14(2)31-23(27-13)29-24(30-31)35-12-22(32)28-15-8-16(33-3)10-17(9-15)34-4/h5-10H,11-12H2,1-4H3,(H,28,32)
InChIKeyDAIXBWNWGXBLBH-UHFFFAOYSA-N
MW516.00 g/mol
LogP4.87
Rot. Bonds8

About 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 4606185) has the molecular formula C24H23ClFN5O3S and a molecular weight of 516.00 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID4606185
Molecular FormulaC24H23ClFN5O3S
Molecular Weight516.00 g/mol
Exact Mass515.12
IUPAC Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc3nc(C)c(Cc4c(F)cccc4Cl)c(C)n3n2)cc(OC)c1
InChIInChI=1S/C24H23ClFN5O3S/c1-13-18(11-19-20(25)6-5-7-21(19)26)14(2)31-23(27-13)29-24(30-31)35-12-22(32)28-15-8-16(33-3)10-17(9-15)34-4/h5-10H,11-12H2,1-4H3,(H,28,32)
InChIKeyDAIXBWNWGXBLBH-UHFFFAOYSA-N
XLogP4.87
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 4576813
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3622760
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3511413
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 4576943
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4055394
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 55867452
N-(3-chlorophenyl)-2-[[5,7-dimethyl-6-[(2,4,6-trimethylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 4282166
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 4148721
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5059571
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 4077165
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 60518082
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3584217

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (CID 4606185) is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nc3nc(C)c(Cc4c(F)cccc4Cl)c(C)n3n2)cc(OC)c1.
What is the InChIKey of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is DAIXBWNWGXBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3S/c1-13-18(11-19-20(25)6-5-7-21(19)26)14(2)31-23(27-13)29-24(30-31)35-12-22(32)28-15-8-16(33-3)10-17(9-15)34-4/h5-10H,11-12H2,1-4H3,(H,28,32).
What are the key properties of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 516.00 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4606185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).