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

C11H13ClN4O2S2 — CID 47106474

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C11H13ClN4O2S2/c1-15(5-7-3-4-8(12)20-7)9(17)6-19-11-14-13-10(18)16(11)2/h3-4H,5-6H2,1-2H3,(H,13,18)
InChIKeySBQZIQPJRUIDDX-UHFFFAOYSA-N
MW332.84 g/mol
LogP1.57
Rot. Bonds5

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

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 47106474) has the molecular formula C11H13ClN4O2S2 and a molecular weight of 332.84 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID47106474
Molecular FormulaC11H13ClN4O2S2
Molecular Weight332.84 g/mol
Exact Mass332.02
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C11H13ClN4O2S2/c1-15(5-7-3-4-8(12)20-7)9(17)6-19-11-14-13-10(18)16(11)2/h3-4H,5-6H2,1-2H3,(H,13,18)
InChIKeySBQZIQPJRUIDDX-UHFFFAOYSA-N
XLogP1.57
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 47106474) is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(Cc1ccc(Cl)s1)C(=O)CSc1n[nH]c(=O)n1C.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SBQZIQPJRUIDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S2/c1-15(5-7-3-4-8(12)20-7)9(17)6-19-11-14-13-10(18)16(11)2/h3-4H,5-6H2,1-2H3,(H,13,18).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 332.84 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 47106474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).