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

C12H14ClN5OS — CID 61346869

IUPACN-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SCCC(=O)Nc2ccc(Cl)cc2N)n[nH]1
InChIInChI=1S/C12H14ClN5OS/c1-7-15-12(18-17-7)20-5-4-11(19)16-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,14H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyPLILINBDUUISEI-UHFFFAOYSA-N
MW311.80 g/mol
LogP2.47
Rot. Bonds5

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

N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 61346869) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID61346869
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC NameN-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SCCC(=O)Nc2ccc(Cl)cc2N)n[nH]1
InChIInChI=1S/C12H14ClN5OS/c1-7-15-12(18-17-7)20-5-4-11(19)16-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,14H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyPLILINBDUUISEI-UHFFFAOYSA-N
XLogP2.47
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-4-chlorophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922323
N-(2-amino-4-chlorophenyl)-3-methylsulfanylpropanamide
CID 61023723
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21382912
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
N-(2-amino-4-chlorophenyl)-3-(4-bromophenyl)sulfanylpropanamide
CID 43345364
N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60724268
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
N-(2-amino-4-chlorophenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 62897884
N-(2-amino-4-fluorophenyl)-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383083
N-(2-amino-5-chlorophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922299
N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104602993
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 28546369

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 61346869) is N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nc(SCCC(=O)Nc2ccc(Cl)cc2N)n[nH]1.
What is the InChIKey of N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is PLILINBDUUISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-7-15-12(18-17-7)20-5-4-11(19)16-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,14H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 311.80 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 61346869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).