2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C22H21ClN4S — CID 4060781

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(Cc2c(C)nc3nc(SCc4ccc(Cl)cc4)nn3c2C)cc1
InChIInChI=1S/C22H21ClN4S/c1-14-4-6-17(7-5-14)12-20-15(2)24-21-25-22(26-27(21)16(20)3)28-13-18-8-10-19(23)11-9-18/h4-11H,12-13H2,1-3H3
InChIKeyYTRIPJNOBDDGIK-UHFFFAOYSA-N
MW408.96 g/mol
LogP5.59
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4060781) has the molecular formula C22H21ClN4S and a molecular weight of 408.96 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4060781
Molecular FormulaC22H21ClN4S
Molecular Weight408.96 g/mol
Exact Mass408.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(Cc2c(C)nc3nc(SCc4ccc(Cl)cc4)nn3c2C)cc1
InChIInChI=1S/C22H21ClN4S/c1-14-4-6-17(7-5-14)12-20-15(2)24-21-25-22(26-27(21)16(20)3)28-13-18-8-10-19(23)11-9-18/h4-11H,12-13H2,1-3H3
InChIKeyYTRIPJNOBDDGIK-UHFFFAOYSA-N
XLogP5.59
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.96
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 22422893
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4060915
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-[[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]amino]propyl]acetamide
CID 46846222
N-(4-bromophenyl)-2-[[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 5059563
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
N-cyclopropyl-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 15995146
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 122174637
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 46846216
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 53239825
N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 92654719
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 53230271

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4060781) is 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(Cc2c(C)nc3nc(SCc4ccc(Cl)cc4)nn3c2C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YTRIPJNOBDDGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4S/c1-14-4-6-17(7-5-14)12-20-15(2)24-21-25-22(26-27(21)16(20)3)28-13-18-8-10-19(23)11-9-18/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 408.96 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4060781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).