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

C25H29N5O2S — CID 135807323

IUPACN-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccccc1OC)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C25H29N5O2S/c1-6-13-33-25-28-24-26-17(4)21(23(31)27-19-12-11-15(2)14-16(19)3)22(30(24)29-25)18-9-7-8-10-20(18)32-5/h7-12,14,22H,6,13H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyXQZOECFRSNSQSH-UHFFFAOYSA-N
MW463.61 g/mol
LogP5.33
Rot. Bonds7

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

N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807323) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135807323
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccccc1OC)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C25H29N5O2S/c1-6-13-33-25-28-24-26-17(4)21(23(31)27-19-12-11-15(2)14-16(19)3)22(30(24)29-25)18-9-7-8-10-20(18)32-5/h7-12,14,22H,6,13H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyXQZOECFRSNSQSH-UHFFFAOYSA-N
XLogP5.33
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660261
2-ethylsulfanyl-7-(2-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662576
N-(2,4-dimethylphenyl)-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806470
(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878254
5-methyl-N-(4-methylphenyl)-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807769
5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807765
(7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810951
N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437029
(7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877508
2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135581231
(7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810931
7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807488

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807323) is N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccccc1OC)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2.
What is the InChIKey of N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XQZOECFRSNSQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-6-13-33-25-28-24-26-17(4)21(23(31)27-19-12-11-15(2)14-16(19)3)22(30(24)29-25)18-9-7-8-10-20(18)32-5/h7-12,14,22H,6,13H2,1-5H3,(H,27,31)(H,26,28,29).
What are the key properties of N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).