N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C9H16N4OS — CID 4520727

IUPACN,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nncn1C
InChIInChI=1S/C9H16N4OS/c1-4-13(5-2)8(14)6-15-9-11-10-7-12(9)3/h7H,4-6H2,1-3H3
InChIKeyDBLJODMJEHGLGQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.78
Rot. Bonds5

About N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4520727) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4520727
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC NameN,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nncn1C
InChIInChI=1S/C9H16N4OS/c1-4-13(5-2)8(14)6-15-9-11-10-7-12(9)3/h7H,4-6H2,1-3H3
InChIKeyDBLJODMJEHGLGQ-UHFFFAOYSA-N
XLogP0.78
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4520727) is N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCN(CC)C(=O)CSc1nncn1C.
What is the InChIKey of N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DBLJODMJEHGLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-4-13(5-2)8(14)6-15-9-11-10-7-12(9)3/h7H,4-6H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 228.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).