2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide

C20H23N5O2S — CID 4277027

IUPAC2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(OCC)cc3)nn2c1C
InChIInChI=1S/C20H23N5O2S/c1-5-7-17-13(3)21-19-23-20(24-25(19)14(17)4)28-12-18(26)22-15-8-10-16(11-9-15)27-6-2/h5,8-11H,1,6-7,12H2,2-4H3,(H,22,26)
InChIKeyRUJLPNVMHHPOMS-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.60
Rot. Bonds8

About 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4277027) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID4277027
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(OCC)cc3)nn2c1C
InChIInChI=1S/C20H23N5O2S/c1-5-7-17-13(3)21-19-23-20(24-25(19)14(17)4)28-12-18(26)22-15-8-10-16(11-9-15)27-6-2/h5,8-11H,1,6-7,12H2,2-4H3,(H,22,26)
InChIKeyRUJLPNVMHHPOMS-UHFFFAOYSA-N
XLogP3.60
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 4277027) is 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is C=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(OCC)cc3)nn2c1C.
What is the InChIKey of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is RUJLPNVMHHPOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-5-7-17-13(3)21-19-23-20(24-25(19)14(17)4)28-12-18(26)22-15-8-10-16(11-9-15)27-6-2/h5,8-11H,1,6-7,12H2,2-4H3,(H,22,26).
What are the key properties of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4277027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).