N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide

C21H17ClN4OS2 — CID 46249678

IUPACN-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccccc1
InChIInChI=1S/C21H17ClN4OS2/c22-20-24-21(26(25-20)14-15-7-2-1-3-8-15)29-18-11-5-4-10-17(18)23-19(27)13-16-9-6-12-28-16/h1-12H,13-14H2,(H,23,27)
InChIKeyPPLPZXVUZRDDHX-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.37
Rot. Bonds7

About N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide

N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 46249678) has the molecular formula C21H17ClN4OS2 and a molecular weight of 440.98 g/mol. Its IUPAC name is N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID46249678
Molecular FormulaC21H17ClN4OS2
Molecular Weight440.98 g/mol
Exact Mass440.05
IUPAC NameN-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccccc1
InChIInChI=1S/C21H17ClN4OS2/c22-20-24-21(26(25-20)14-15-7-2-1-3-8-15)29-18-11-5-4-10-17(18)23-19(27)13-16-9-6-12-28-16/h1-12H,13-14H2,(H,23,27)
InChIKeyPPLPZXVUZRDDHX-UHFFFAOYSA-N
XLogP5.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide with MolForge

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Related Compounds

N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46377441
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
CID 46334411
N-[2-[[5-chloro-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylpropanamide
CID 46334387
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
CID 46249663
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-methylphenyl)acetamide
CID 46377474
N-[2-[[5-chloro-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-fluorobenzamide
CID 46334380
N-(2-ethylsulfanylphenyl)-2-thiophen-2-ylacetamide
CID 94624110
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide
CID 46334395
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
N-(2-hydroxyphenyl)-2-thiophen-2-ylacetamide
CID 837925
N-(1H-indazol-7-yl)-2-thiophen-2-ylacetamide
CID 110472568
4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]benzamide
CID 31970330

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide (CID 46249678) is N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccccc1.
What is the InChIKey of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is PPLPZXVUZRDDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS2/c22-20-24-21(26(25-20)14-15-7-2-1-3-8-15)29-18-11-5-4-10-17(18)23-19(27)13-16-9-6-12-28-16/h1-12H,13-14H2,(H,23,27).
What are the key properties of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide?
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 440.98 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 46249678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).