N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C12H13Cl2N5OS — CID 61345279

IUPACN-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SC(C)C(=O)Nc2c(N)cc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N5OS/c1-5(21-12-16-6(2)18-19-12)11(20)17-10-8(14)3-7(13)4-9(10)15/h3-5H,15H2,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyPRGXQTCFQBWOTE-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.12
Rot. Bonds4

About N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 61345279) has the molecular formula C12H13Cl2N5OS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID61345279
Molecular FormulaC12H13Cl2N5OS
Molecular Weight346.24 g/mol
Exact Mass345.02
IUPAC NameN-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SC(C)C(=O)Nc2c(N)cc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N5OS/c1-5(21-12-16-6(2)18-19-12)11(20)17-10-8(14)3-7(13)4-9(10)15/h3-5H,15H2,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyPRGXQTCFQBWOTE-UHFFFAOYSA-N
XLogP3.12
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4,6-dichlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43105972
N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345887
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42116808
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide
CID 42978543
N-(2-amino-4,6-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
CID 43125827
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259
methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60711654
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 61346085
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46692588
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 61345279) is N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nc(SC(C)C(=O)Nc2c(N)cc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is PRGXQTCFQBWOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5OS/c1-5(21-12-16-6(2)18-19-12)11(20)17-10-8(14)3-7(13)4-9(10)15/h3-5H,15H2,1-2H3,(H,17,20)(H,16,18,19).
What are the key properties of N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 346.24 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 61345279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).