Skip to content

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

C23H32N4O4S — CID 135694437

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACpropan-2-yl 2-butylsulfanyl-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCSc1nc2n(n1)C(c1ccc(OCC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C23H32N4O4S/c1-7-9-12-32-23-25-22-24-15(5)19(21(28)31-14(3)4)20(27(22)26-23)16-10-11-17(30-8-2)18(13-16)29-6/h10-11,13-14,20H,7-9,12H2,1-6H3,(H,24,25,26)
InChIKeyQYFCDHGQBSNDMH-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.82
Rot. Bonds10

About 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

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 (PubChem CID 135694437) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NamePropan-2-yl 2-butylsulfanyl-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135694437
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Namepropan-2-yl 2-butylsulfanyl-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCSc1nc2n(n1)C(c1ccc(OCC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C23H32N4O4S/c1-7-9-12-32-23-25-22-24-15(5)19(21(28)31-14(3)4)20(27(22)26-23)16-10-11-17(30-8-2)18(13-16)29-6/h10-11,13-14,20H,7-9,12H2,1-6H3,(H,24,25,26)
InChIKeyQYFCDHGQBSNDMH-UHFFFAOYSA-N
XLogP4.82
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCSc1nc2n(n1)C(c1ccc(OCC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of 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?
The InChIKey is QYFCDHGQBSNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-7-9-12-32-23-25-22-24-15(5)19(21(28)31-14(3)4)20(27(22)26-23)16-10-11-17(30-8-2)18(13-16)29-6/h10-11,13-14,20H,7-9,12H2,1-6H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 460.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135694437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.