N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28ClN5O3S — CID 135419091

IUPACN-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)cc1OC
InChIInChI=1S/C29H28ClN5O3S/c1-17-6-5-7-19(14-17)16-39-29-33-28-31-18(2)25(27(36)32-22-11-9-21(30)10-12-22)26(35(28)34-29)20-8-13-23(37-3)24(15-20)38-4/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyOQWXPEWJVKDVNG-UHFFFAOYSA-N
MW562.10 g/mol
LogP6.48
Rot. Bonds8

About N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419091) has the molecular formula C29H28ClN5O3S and a molecular weight of 562.10 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419091
Molecular FormulaC29H28ClN5O3S
Molecular Weight562.10 g/mol
Exact Mass561.16
IUPAC NameN-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)cc1OC
InChIInChI=1S/C29H28ClN5O3S/c1-17-6-5-7-19(14-17)16-39-29-33-28-31-18(2)25(27(36)32-22-11-9-21(30)10-12-22)26(35(28)34-29)20-8-13-23(37-3)24(15-20)38-4/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyOQWXPEWJVKDVNG-UHFFFAOYSA-N
XLogP6.48
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419091) is N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(SCc4cccc(C)c4)nn32)cc1OC.
What is the InChIKey of N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OQWXPEWJVKDVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3S/c1-17-6-5-7-19(14-17)16-39-29-33-28-31-18(2)25(27(36)32-22-11-9-21(30)10-12-22)26(35(28)34-29)20-8-13-23(37-3)24(15-20)38-4/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34).
What are the key properties of N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 562.10 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).