N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C11H11ClN4OS — CID 2946676

IUPACN-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCC(Sc1ncn[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4OS/c1-7(18-11-13-6-14-16-11)10(17)15-9-4-2-8(12)3-5-9/h2-7H,1H3,(H,15,17)(H,13,14,16)
InChIKeyAOQYSWWVRIGYJV-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.58
Rot. Bonds4

About N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 2946676) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID2946676
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC NameN-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCC(Sc1ncn[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4OS/c1-7(18-11-13-6-14-16-11)10(17)15-9-4-2-8(12)3-5-9/h2-7H,1H3,(H,15,17)(H,13,14,16)
InChIKeyAOQYSWWVRIGYJV-UHFFFAOYSA-N
XLogP2.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684398
N-(3,4-dichlorophenyl)-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 712247
3-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 738845
N-[4-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265
N-(4-chlorophenyl)-2-(6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetamide
CID 2953371
3-(4-chlorophenyl)-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
CID 5524537
N-(4-chlorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 712474
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 4596904
N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684406
N-(3-Chloro-2-methylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)acetamide hydrochloride
CID 45054225

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 2946676) is N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is CC(Sc1ncn[nH]1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is AOQYSWWVRIGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-7(18-11-13-6-14-16-11)10(17)15-9-4-2-8(12)3-5-9/h2-7H,1H3,(H,15,17)(H,13,14,16).
What are the key properties of N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 282.76 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 2946676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).