methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate

C17H26N4O4S — CID 86806297

IUPACmethyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate
SMILESCCCCc1c(C)nc2nc(SC(C(=O)OC)C(OC)OC)nn2c1C
InChIInChI=1S/C17H26N4O4S/c1-7-8-9-12-10(2)18-16-19-17(20-21(16)11(12)3)26-13(14(22)23-4)15(24-5)25-6/h13,15H,7-9H2,1-6H3
InChIKeyLQDFJHAKPHPCRM-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.34
Rot. Bonds9

About methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate

methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate (PubChem CID 86806297) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate
PubChem CID86806297
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Namemethyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate
SMILESCCCCc1c(C)nc2nc(SC(C(=O)OC)C(OC)OC)nn2c1C
InChIInChI=1S/C17H26N4O4S/c1-7-8-9-12-10(2)18-16-19-17(20-21(16)11(12)3)26-13(14(22)23-4)15(24-5)25-6/h13,15H,7-9H2,1-6H3
InChIKeyLQDFJHAKPHPCRM-UHFFFAOYSA-N
XLogP2.34
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate 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 methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate?
The IUPAC name of methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate (CID 86806297) is methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate.
What is the SMILES notation for methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate?
The canonical SMILES for methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate is CCCCc1c(C)nc2nc(SC(C(=O)OC)C(OC)OC)nn2c1C.
What is the InChIKey of methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate?
The InChIKey is LQDFJHAKPHPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-7-8-9-12-10(2)18-16-19-17(20-21(16)11(12)3)26-13(14(22)23-4)15(24-5)25-6/h13,15H,7-9H2,1-6H3.
What are the key properties of methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate?
methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate has a molecular weight of 382.49 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate is sourced from PubChem (CID 86806297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).