7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H25N5O4S — CID 135416464

IUPAC7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SC)nn32)ccc1O
InChIInChI=1S/C23H25N5O4S/c1-5-32-18-12-14(6-11-17(18)29)20-19(13(2)24-22-26-23(33-4)27-28(20)22)21(30)25-15-7-9-16(31-3)10-8-15/h6-12,20,29H,5H2,1-4H3,(H,25,30)(H,24,26,27)
InChIKeyVQBIJMRTGBGMNG-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.04
Rot. Bonds7

About 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416464) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135416464
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SC)nn32)ccc1O
InChIInChI=1S/C23H25N5O4S/c1-5-32-18-12-14(6-11-17(18)29)20-19(13(2)24-22-26-23(33-4)27-28(20)22)21(30)25-15-7-9-16(31-3)10-8-15/h6-12,20,29H,5H2,1-4H3,(H,25,30)(H,24,26,27)
InChIKeyVQBIJMRTGBGMNG-UHFFFAOYSA-N
XLogP4.04
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-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 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416464) is 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SC)nn32)ccc1O.
What is the InChIKey of 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VQBIJMRTGBGMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-5-32-18-12-14(6-11-17(18)29)20-19(13(2)24-22-26-23(33-4)27-28(20)22)21(30)25-15-7-9-16(31-3)10-8-15/h6-12,20,29H,5H2,1-4H3,(H,25,30)(H,24,26,27).
What are the key properties of 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).