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

C29H29N5O2S — CID 135437033

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cc(C)ccc3C)nn2C1c1ccccc1
InChIInChI=1S/C29H29N5O2S/c1-18-14-15-19(2)22(16-18)17-37-29-32-28-30-20(3)25(26(34(28)33-29)21-10-6-5-7-11-21)27(35)31-23-12-8-9-13-24(23)36-4/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyYUDJBOLORDVSEO-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.12
Rot. Bonds7

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

2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437033) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135437033
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cc(C)ccc3C)nn2C1c1ccccc1
InChIInChI=1S/C29H29N5O2S/c1-18-14-15-19(2)22(16-18)17-37-29-32-28-30-20(3)25(26(34(28)33-29)21-10-6-5-7-11-21)27(35)31-23-12-8-9-13-24(23)36-4/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyYUDJBOLORDVSEO-UHFFFAOYSA-N
XLogP6.12
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(Benzylsulfanyl)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416465
N-(2-Methoxyphenyl)-5-methyl-7-(3-methylphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 2793479
2-(Benzylsulfanyl)-N-(2-methoxyphenyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4455437
2-((2-fluorobenzyl)thio)-N-(2-methoxyphenyl)-5-methyl-7-(thiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5107050
2-(Benzylsulfanyl)-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410486
4-{2-[(3-Fluorobenzyl)sulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoic acid
CID 135416467
7-(4-ethylphenyl)-2-(ethylsulfanyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437016
7-(2-Ethoxyphenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437024
2-{[(2,5-Dimethylphenyl)methyl]sulfanyl}-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437034
N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3245064
7-[4-(acetylamino)phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410518
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-(methylsulfanyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419092

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437033) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cc(C)ccc3C)nn2C1c1ccccc1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YUDJBOLORDVSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-18-14-15-19(2)22(16-18)17-37-29-32-28-30-20(3)25(26(34(28)33-29)21-10-6-5-7-11-21)27(35)31-23-12-8-9-13-24(23)36-4/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).