N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C13H18N4O2S2 — CID 8630345

IUPACN-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2cccs2)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S2/c1-3-6-17-12(19)14-15-13(17)21-9-11(18)16(2)8-10-5-4-7-20-10/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,19)
InChIKeyJDJNNHTXPHDJQM-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.79
Rot. Bonds7

About N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 8630345) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID8630345
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2cccs2)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S2/c1-3-6-17-12(19)14-15-13(17)21-9-11(18)16(2)8-10-5-4-7-20-10/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,19)
InChIKeyJDJNNHTXPHDJQM-UHFFFAOYSA-N
XLogP1.79
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 8630345) is N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is CCCn1c(SCC(=O)N(C)Cc2cccs2)n[nH]c1=O.
What is the InChIKey of N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is JDJNNHTXPHDJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-3-6-17-12(19)14-15-13(17)21-9-11(18)16(2)8-10-5-4-7-20-10/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,19).
What are the key properties of N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 326.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 8630345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).