N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

C24H21ClF3N5OS — CID 5057026

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccccc1Cc1c(C)nc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nn2c1C
InChIInChI=1S/C24H21ClF3N5OS/c1-13-6-4-5-7-16(13)10-18-14(2)29-22-31-23(32-33(22)15(18)3)35-12-21(34)30-20-11-17(24(26,27)28)8-9-19(20)25/h4-9,11H,10,12H2,1-3H3,(H,30,34)
InChIKeyJCUXITHNEVGLBJ-UHFFFAOYSA-N
MW519.98 g/mol
LogP6.04
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5057026) has the molecular formula C24H21ClF3N5OS and a molecular weight of 519.98 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5057026
Molecular FormulaC24H21ClF3N5OS
Molecular Weight519.98 g/mol
Exact Mass519.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccccc1Cc1c(C)nc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nn2c1C
InChIInChI=1S/C24H21ClF3N5OS/c1-13-6-4-5-7-16(13)10-18-14(2)29-22-31-23(32-33(22)15(18)3)35-12-21(34)30-20-11-17(24(26,27)28)8-9-19(20)25/h4-9,11H,10,12H2,1-3H3,(H,30,34)
InChIKeyJCUXITHNEVGLBJ-UHFFFAOYSA-N
XLogP6.04
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
CID 4078998
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-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 15987923
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-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 3278867
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-[[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 46846221
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 4640838
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4148730
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 18205272
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 113000084

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (CID 5057026) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nn2c1C.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is JCUXITHNEVGLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5OS/c1-13-6-4-5-7-16(13)10-18-14(2)29-22-31-23(32-33(22)15(18)3)35-12-21(34)30-20-11-17(24(26,27)28)8-9-19(20)25/h4-9,11H,10,12H2,1-3H3,(H,30,34).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 519.98 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5057026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).