2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide

C13H22N4O4S — CID 9347386

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCOCCN(CCOC)C(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H22N4O4S/c1-20-7-5-16(6-8-21-2)11(18)9-22-13-15-14-12(19)17(13)10-3-4-10/h10H,3-9H2,1-2H3,(H,14,19)
InChIKeyHOKOYSZOGHXNAB-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.12
Rot. Bonds10

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide (PubChem CID 9347386) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
PubChem CID9347386
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCOCCN(CCOC)C(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H22N4O4S/c1-20-7-5-16(6-8-21-2)11(18)9-22-13-15-14-12(19)17(13)10-3-4-10/h10H,3-9H2,1-2H3,(H,14,19)
InChIKeyHOKOYSZOGHXNAB-UHFFFAOYSA-N
XLogP0.12
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide (CID 9347386) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide is COCCN(CCOC)C(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
The InChIKey is HOKOYSZOGHXNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-20-7-5-16(6-8-21-2)11(18)9-22-13-15-14-12(19)17(13)10-3-4-10/h10H,3-9H2,1-2H3,(H,14,19).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 0.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide is sourced from PubChem (CID 9347386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).