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

C26H29N5O2S — CID 135660383

IUPACN-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(/C=C/c1ccccc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
InChIInChI=1S/C26H29N5O2S/c1-4-17-34-26-29-25-27-18(3)23(24(32)28-20-13-9-10-14-22(20)33-5-2)21(31(25)30-26)16-15-19-11-7-6-8-12-19/h6-16,21H,4-5,17H2,1-3H3,(H,28,32)(H,27,29,30)/b16-15+
InChIKeyNWYWYLMSXYLGLZ-FOCLMDBBSA-N
MW475.62 g/mol
LogP5.77
Rot. Bonds9

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

N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660383) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660383
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC NameN-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(/C=C/c1ccccc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
InChIInChI=1S/C26H29N5O2S/c1-4-17-34-26-29-25-27-18(3)23(24(32)28-20-13-9-10-14-22(20)33-5-2)21(31(25)30-26)16-15-19-11-7-6-8-12-19/h6-16,21H,4-5,17H2,1-3H3,(H,28,32)(H,27,29,30)/b16-15+
InChIKeyNWYWYLMSXYLGLZ-FOCLMDBBSA-N
XLogP5.77
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660121
N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662177
2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660309
2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660149
7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662609
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
N-(2-ethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662357
7-(4-bromophenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660295
2-butylsulfanyl-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660650
methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662856

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(/C=C/c1ccccc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.
What is the InChIKey of N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NWYWYLMSXYLGLZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-4-17-34-26-29-25-27-18(3)23(24(32)28-20-13-9-10-14-22(20)33-5-2)21(31(25)30-26)16-15-19-11-7-6-8-12-19/h6-16,21H,4-5,17H2,1-3H3,(H,28,32)(H,27,29,30)/b16-15+.
What are the key properties of N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).