methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H26N4O3S — CID 135807065

IUPACmethyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=C(C)Nc3nc(SCCC)nn32)cc1
InChIInChI=1S/C20H26N4O3S/c1-5-11-27-15-9-7-14(8-10-15)17-16(18(25)26-4)13(3)21-19-22-20(23-24(17)19)28-12-6-2/h7-10,17H,5-6,11-12H2,1-4H3,(H,21,22,23)
InChIKeyGUFZORMLKLCIIL-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.03
Rot. Bonds8

About methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807065) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135807065
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Namemethyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=C(C)Nc3nc(SCCC)nn32)cc1
InChIInChI=1S/C20H26N4O3S/c1-5-11-27-15-9-7-14(8-10-15)17-16(18(25)26-4)13(3)21-19-22-20(23-24(17)19)28-12-6-2/h7-10,17H,5-6,11-12H2,1-4H3,(H,21,22,23)
InChIKeyGUFZORMLKLCIIL-UHFFFAOYSA-N
XLogP4.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

butyl 2-butylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694429
methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807212
propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695496
1-[5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135807099
butyl 7-(4-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694479
methyl 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807005
7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807635
propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693784
5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807749
butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693706
prop-2-enyl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807864
methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694522

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807065) is methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOc1ccc(C2C(C(=O)OC)=C(C)Nc3nc(SCCC)nn32)cc1.
What is the InChIKey of methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GUFZORMLKLCIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-5-11-27-15-9-7-14(8-10-15)17-16(18(25)26-4)13(3)21-19-22-20(23-24(17)19)28-12-6-2/h7-10,17H,5-6,11-12H2,1-4H3,(H,21,22,23).
What are the key properties of methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).