2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide

C12H20N4O3S — CID 115902299

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CCO)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H20N4O3S/c1-19-7-5-15(4-6-17)11(18)8-20-12-14-13-9-16(12)10-2-3-10/h9-10,17H,2-8H2,1H3
InChIKeyDEOABFMQLCTQOG-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.17
Rot. Bonds9

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide (PubChem CID 115902299) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
PubChem CID115902299
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CCO)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H20N4O3S/c1-19-7-5-15(4-6-17)11(18)8-20-12-14-13-9-16(12)10-2-3-10/h9-10,17H,2-8H2,1H3
InChIKeyDEOABFMQLCTQOG-UHFFFAOYSA-N
XLogP0.17
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide (CID 115902299) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide is COCCN(CCO)C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is DEOABFMQLCTQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-19-7-5-15(4-6-17)11(18)8-20-12-14-13-9-16(12)10-2-3-10/h9-10,17H,2-8H2,1H3.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 300.38 g/mol, XLogP of 0.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 115902299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).