N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide

C19H19ClN4O2S2 — CID 108733372

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCCn1c(NC(=O)CCC(=O)c2cccs2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2S2/c1-2-24-18(21-17(26)10-9-15(25)16-8-5-11-27-16)22-23-19(24)28-12-13-6-3-4-7-14(13)20/h3-8,11H,2,9-10,12H2,1H3,(H,21,22,26)
InChIKeyWJCQHYZBKXPEQL-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.91
Rot. Bonds9

About N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 108733372) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID108733372
Molecular FormulaC19H19ClN4O2S2
Molecular Weight434.97 g/mol
Exact Mass434.06
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCCn1c(NC(=O)CCC(=O)c2cccs2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2S2/c1-2-24-18(21-17(26)10-9-15(25)16-8-5-11-27-16)22-23-19(24)28-12-13-6-3-4-7-14(13)20/h3-8,11H,2,9-10,12H2,1H3,(H,21,22,26)
InChIKeyWJCQHYZBKXPEQL-UHFFFAOYSA-N
XLogP4.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide with MolForge

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Related Compounds

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 108756670
2-methylpropyl N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]carbamate
CID 108733332
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]oxolane-2-carboxamide
CID 108733285
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-methoxybenzamide
CID 108756673
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 108756694
(Z)-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108756734
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 108733357
2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 108733397
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide
CID 108733276
4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one
CID 60692201
N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
N-[3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708254

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide (CID 108733372) is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide is CCn1c(NC(=O)CCC(=O)c2cccs2)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is WJCQHYZBKXPEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c1-2-24-18(21-17(26)10-9-15(25)16-8-5-11-27-16)22-23-19(24)28-12-13-6-3-4-7-14(13)20/h3-8,11H,2,9-10,12H2,1H3,(H,21,22,26).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 434.97 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 108733372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).