prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H32N4O4S — CID 135694472

IUPACprop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C24H32N4O4S/c1-6-9-14-33-24-26-23-25-16(4)20(22(29)32-13-8-3)21(28(23)27-24)17-10-11-18(31-12-7-2)19(15-17)30-5/h8,10-11,15,21H,3,6-7,9,12-14H2,1-2,4-5H3,(H,25,26,27)
InChIKeyZVNSMMQFLGUDGG-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.99
Rot. Bonds12

About prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694472) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135694472
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Nameprop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C24H32N4O4S/c1-6-9-14-33-24-26-23-25-16(4)20(22(29)32-13-8-3)21(28(23)27-24)17-10-11-18(31-12-7-2)19(15-17)30-5/h8,10-11,15,21H,3,6-7,9,12-14H2,1-2,4-5H3,(H,25,26,27)
InChIKeyZVNSMMQFLGUDGG-UHFFFAOYSA-N
XLogP4.99
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694733
methyl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694445
1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135694482
ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761576
propan-2-yl 2-butylsulfanyl-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694437
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
methyl 2-butylsulfanyl-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694668
propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694544
methyl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695377
prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695738
propan-2-yl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695379
7-(3-methoxy-4-propoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807647

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694472) is prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccc(OCCC)c(OC)c1.
What is the InChIKey of prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZVNSMMQFLGUDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-6-9-14-33-24-26-23-25-16(4)20(22(29)32-13-8-3)21(28(23)27-24)17-10-11-18(31-12-7-2)19(15-17)30-5/h8,10-11,15,21H,3,6-7,9,12-14H2,1-2,4-5H3,(H,25,26,27).
What are the key properties of prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).