2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide

C15H14ClN5OS2 — CID 18289186

IUPAC2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5OS2/c1-9(14(22)18-11-6-4-10(16)5-7-11)24-15-20-19-13(21(15)17)12-3-2-8-23-12/h2-9H,17H2,1H3,(H,18,22)
InChIKeyREBBEZKRHFPDRO-UHFFFAOYSA-N
MW379.90 g/mol
LogP3.49
Rot. Bonds5

About 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (PubChem CID 18289186) has the molecular formula C15H14ClN5OS2 and a molecular weight of 379.90 g/mol. Its IUPAC name is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
PubChem CID18289186
Molecular FormulaC15H14ClN5OS2
Molecular Weight379.90 g/mol
Exact Mass379.03
IUPAC Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5OS2/c1-9(14(22)18-11-6-4-10(16)5-7-11)24-15-20-19-13(21(15)17)12-3-2-8-23-12/h2-9H,17H2,1H3,(H,18,22)
InChIKeyREBBEZKRHFPDRO-UHFFFAOYSA-N
XLogP3.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7300168
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7272673
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7300150
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7955116
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7272654
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 51235079
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 47119531
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7300201
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylpropanamide
CID 27340007
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7769905

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (CID 18289186) is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is CC(Sc1nnc(-c2cccs2)n1N)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The InChIKey is REBBEZKRHFPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5OS2/c1-9(14(22)18-11-6-4-10(16)5-7-11)24-15-20-19-13(21(15)17)12-3-2-8-23-12/h2-9H,17H2,1H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide has a molecular weight of 379.90 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 18289186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).