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

C25H27N5O2S — CID 135660384

IUPACN-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1/C=C/c1ccccc1
InChIInChI=1S/C25H27N5O2S/c1-4-32-21-14-10-9-13-19(21)27-23(31)22-17(3)26-24-28-25(33-5-2)29-30(24)20(22)16-15-18-11-7-6-8-12-18/h6-16,20H,4-5H2,1-3H3,(H,27,31)(H,26,28,29)/b16-15+
InChIKeyQZKWPSJEEWRTKR-FOCLMDBBSA-N
MW461.59 g/mol
LogP5.38
Rot. Bonds8

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

N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660384) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660384
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1/C=C/c1ccccc1
InChIInChI=1S/C25H27N5O2S/c1-4-32-21-14-10-9-13-19(21)27-23(31)22-17(3)26-24-28-25(33-5-2)29-30(24)20(22)16-15-18-11-7-6-8-12-18/h6-16,20H,4-5H2,1-3H3,(H,27,31)(H,26,28,29)/b16-15+
InChIKeyQZKWPSJEEWRTKR-FOCLMDBBSA-N
XLogP5.38
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660383
(7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877508
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793522
2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660121
7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661504
7-[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661579
7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661863
N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660238
N-(2-ethoxyphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660934
2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793300
methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135793322
N-(2-ethoxyphenyl)-2-ethylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660667

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660384) is N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1/C=C/c1ccccc1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QZKWPSJEEWRTKR-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-4-32-21-14-10-9-13-19(21)27-23(31)22-17(3)26-24-28-25(33-5-2)29-30(24)20(22)16-15-18-11-7-6-8-12-18/h6-16,20H,4-5H2,1-3H3,(H,27,31)(H,26,28,29)/b16-15+.
What are the key properties of N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).