prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H28N4O3S — CID 135694335

IUPACprop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccccc1OCC
InChIInChI=1S/C22H28N4O3S/c1-5-8-14-30-22-24-21-23-15(4)18(20(27)29-13-6-2)19(26(21)25-22)16-11-9-10-12-17(16)28-7-3/h6,9-12,19H,2,5,7-8,13-14H2,1,3-4H3,(H,23,24,25)
InChIKeyLCDKSKZIOHDJSL-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.59
Rot. Bonds10

About prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694335) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135694335
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Nameprop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccccc1OCC
InChIInChI=1S/C22H28N4O3S/c1-5-8-14-30-22-24-21-23-15(4)18(20(27)29-13-6-2)19(26(21)25-22)16-11-9-10-12-17(16)28-7-3/h6,9-12,19H,2,5,7-8,13-14H2,1,3-4H3,(H,23,24,25)
InChIKeyLCDKSKZIOHDJSL-UHFFFAOYSA-N
XLogP4.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694626
prop-2-enyl 2-butylsulfanyl-7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694747
prop-2-enyl 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694876
prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807890
prop-2-enyl 7-(2-ethoxy-3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807784
prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695812
prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694415
prop-2-enyl 7-[2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695815
ethyl (7R)-2-benzylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824362
methyl 2-butylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694463
prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695813
prop-2-enyl 2-butylsulfanyl-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694550

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694335) is prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccccc1OCC.
What is the InChIKey of prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LCDKSKZIOHDJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-5-8-14-30-22-24-21-23-15(4)18(20(27)29-13-6-2)19(26(21)25-22)16-11-9-10-12-17(16)28-7-3/h6,9-12,19H,2,5,7-8,13-14H2,1,3-4H3,(H,23,24,25).
What are the key properties of prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-butylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).