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

C24H27N5O2S — CID 135437016

IUPAC7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccc(CC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2
InChIInChI=1S/C24H27N5O2S/c1-5-16-11-13-17(14-12-16)21-20(22(30)26-18-9-7-8-10-19(18)31-4)15(3)25-23-27-24(32-6-2)28-29(21)23/h7-14,21H,5-6H2,1-4H3,(H,26,30)(H,25,27,28)
InChIKeyZJDFWGYOEZZXKU-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.89
Rot. Bonds7

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

7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437016) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135437016
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccc(CC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2
InChIInChI=1S/C24H27N5O2S/c1-5-16-11-13-17(14-12-16)21-20(22(30)26-18-9-7-8-10-19(18)31-4)15(3)25-23-27-24(32-6-2)28-29(21)23/h7-14,21H,5-6H2,1-4H3,(H,26,30)(H,25,27,28)
InChIKeyZJDFWGYOEZZXKU-UHFFFAOYSA-N
XLogP4.89
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437016) is 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccc(CC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2.
What is the InChIKey of 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZJDFWGYOEZZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-16-11-13-17(14-12-16)21-20(22(30)26-18-9-7-8-10-19(18)31-4)15(3)25-23-27-24(32-6-2)28-29(21)23/h7-14,21H,5-6H2,1-4H3,(H,26,30)(H,25,27,28).
What are the key properties of 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)-2-ethylsulfanyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).