N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H16N4OS2 — CID 4788685

IUPACN,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H16N4OS2/c1-3-16(4-2)10(17)8-19-12-13-11(14-15-12)9-6-5-7-18-9/h5-7H,3-4,8H2,1-2H3,(H,13,14,15)
InChIKeyKDQLIFJKRMQLFW-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.49
Rot. Bonds6

About N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4788685) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4788685
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC NameN,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H16N4OS2/c1-3-16(4-2)10(17)8-19-12-13-11(14-15-12)9-6-5-7-18-9/h5-7H,3-4,8H2,1-2H3,(H,13,14,15)
InChIKeyKDQLIFJKRMQLFW-UHFFFAOYSA-N
XLogP2.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4788685) is N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCN(CC)C(=O)CSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KDQLIFJKRMQLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-3-16(4-2)10(17)8-19-12-13-11(14-15-12)9-6-5-7-18-9/h5-7H,3-4,8H2,1-2H3,(H,13,14,15).
What are the key properties of N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 296.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4788685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).