N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H33N5OS — CID 135419097

IUPACN-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(CC(C)C)n2nc(SCc3ccccc3C)nc2N1
InChIInChI=1S/C27H33N5OS/c1-16(2)13-23-24(25(33)29-22-12-11-17(3)14-19(22)5)20(6)28-26-30-27(31-32(23)26)34-15-21-10-8-7-9-18(21)4/h7-12,14,16,23H,13,15H2,1-6H3,(H,29,33)(H,28,30,31)
InChIKeyDEQIDYVMOSCYNM-UHFFFAOYSA-N
MW475.66 g/mol
LogP6.42
Rot. Bonds7

About N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419097) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419097
Molecular FormulaC27H33N5OS
Molecular Weight475.66 g/mol
Exact Mass475.24
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(CC(C)C)n2nc(SCc3ccccc3C)nc2N1
InChIInChI=1S/C27H33N5OS/c1-16(2)13-23-24(25(33)29-22-12-11-17(3)14-19(22)5)20(6)28-26-30-27(31-32(23)26)34-15-21-10-8-7-9-18(21)4/h7-12,14,16,23H,13,15H2,1-6H3,(H,29,33)(H,28,30,31)
InChIKeyDEQIDYVMOSCYNM-UHFFFAOYSA-N
XLogP6.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-(Benzylsulfanyl)-5-methyl-N-(2-methylphenyl)-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4081869
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
N-(2,4-Dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437029
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(propan-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416478
N-(4-Chlorophenyl)-2-{[(4-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(propan-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416479
2-(Benzylsulfanyl)-5-methyl-7-[4-(propan-2-YL)phenyl]-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 3440597
2-{[(2-Chlorophenyl)methyl]sulfanyl}-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4349532
N-(2,4-Dimethylphenyl)-5-methyl-7-(3-methylthiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410490
N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410496
5-Methyl-7-(4-methylphenyl)-2-{[(2-methylphenyl)methyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419093
5-Methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419099
N-(2,4-Dimethylphenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437028

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419097) is N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(CC(C)C)n2nc(SCc3ccccc3C)nc2N1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DEQIDYVMOSCYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-16(2)13-23-24(25(33)29-22-12-11-17(3)14-19(22)5)20(6)28-26-30-27(31-32(23)26)34-15-21-10-8-7-9-18(21)4/h7-12,14,16,23H,13,15H2,1-6H3,(H,29,33)(H,28,30,31).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).