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

C28H27N5O2S — CID 135416474

IUPAC2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CSc1nc2n(n1)C(c1ccccc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChIInChI=1S/C28H27N5O2S/c1-18-13-15-22(16-14-18)30-26(34)24-19(2)29-27-31-28(36-17-21-11-7-8-12-23(21)35-3)32-33(27)25(24)20-9-5-4-6-10-20/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyBLXHRZGESFVKNL-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.82
Rot. Bonds7

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

2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416474) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135416474
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CSc1nc2n(n1)C(c1ccccc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChIInChI=1S/C28H27N5O2S/c1-18-13-15-22(16-14-18)30-26(34)24-19(2)29-27-31-28(36-17-21-11-7-8-12-23(21)35-3)32-33(27)25(24)20-9-5-4-6-10-20/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyBLXHRZGESFVKNL-UHFFFAOYSA-N
XLogP5.82
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416474) is 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1CSc1nc2n(n1)C(c1ccccc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.
What is the InChIKey of 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BLXHRZGESFVKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-13-15-22(16-14-18)30-26(34)24-19(2)29-27-31-28(36-17-21-11-7-8-12-23(21)35-3)32-33(27)25(24)20-9-5-4-6-10-20/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylsulfanyl]-5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).