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

C12H13Cl2N5OS — CID 104602976

IUPACN-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncnn1C)C(=O)Nc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C12H13Cl2N5OS/c1-6(21-12-16-5-17-19(12)2)11(20)18-10-8(13)3-7(15)4-9(10)14/h3-6H,15H2,1-2H3,(H,18,20)
InChIKeyUASYZTDHINLVHF-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.82
Rot. Bonds4

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

N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 104602976) has the molecular formula C12H13Cl2N5OS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID104602976
Molecular FormulaC12H13Cl2N5OS
Molecular Weight346.24 g/mol
Exact Mass345.02
IUPAC NameN-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncnn1C)C(=O)Nc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C12H13Cl2N5OS/c1-6(21-12-16-5-17-19(12)2)11(20)18-10-8(13)3-7(15)4-9(10)14/h3-6H,15H2,1-2H3,(H,18,20)
InChIKeyUASYZTDHINLVHF-UHFFFAOYSA-N
XLogP2.82
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 104602936
N-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86790559
N-(4-amino-2,6-dichlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43093599
N-(4-amino-2,6-dichlorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922126
N-(4-amino-2,6-dichlorophenyl)-2-methoxypropanamide
CID 16782940
N-(4-amino-2,6-dichlorophenyl)-2-pentylsulfanylpropanamide
CID 107748565
N-(4-amino-2,6-dichlorophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 61036168
N-(4-amino-2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 43079943
N-(4-amino-2,6-dichlorophenyl)-2-pyrrolidin-1-ylpropanamide
CID 43080000
N-(4-amino-2,6-dichlorophenyl)-2-imidazol-1-ylpropanamide
CID 16787449
N-(4-amino-2,6-dichlorophenyl)-2-(4-bromopyrazol-1-yl)propanamide
CID 61036183
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 9308695

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 104602976) is N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1ncnn1C)C(=O)Nc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is UASYZTDHINLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5OS/c1-6(21-12-16-5-17-19(12)2)11(20)18-10-8(13)3-7(15)4-9(10)14/h3-6H,15H2,1-2H3,(H,18,20).
What are the key properties of N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 346.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,6-dichlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 104602976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).