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

C12H15N5OS — CID 61345887

IUPACN-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SC(C)C(=O)Nc2cccc(N)c2)n[nH]1
InChIInChI=1S/C12H15N5OS/c1-7(19-12-14-8(2)16-17-12)11(18)15-10-5-3-4-9(13)6-10/h3-7H,13H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyWANSDPOWPMIDIK-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.81
Rot. Bonds4

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

N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 61345887) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID61345887
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC NameN-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SC(C)C(=O)Nc2cccc(N)c2)n[nH]1
InChIInChI=1S/C12H15N5OS/c1-7(19-12-14-8(2)16-17-12)11(18)15-10-5-3-4-9(13)6-10/h3-7H,13H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyWANSDPOWPMIDIK-UHFFFAOYSA-N
XLogP1.81
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.81
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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 4013525
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42116808
N-(3-aminophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43187503
(2S)-N-(3-acetamidophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417263
N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345279
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 7704629
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 41187925
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456909
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818172
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
N-(3-aminophenyl)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 43345469

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 61345887) is N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nc(SC(C)C(=O)Nc2cccc(N)c2)n[nH]1.
What is the InChIKey of N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is WANSDPOWPMIDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-7(19-12-14-8(2)16-17-12)11(18)15-10-5-3-4-9(13)6-10/h3-7H,13H2,1-2H3,(H,15,18)(H,14,16,17).
What are the key properties of N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 277.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 61345887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).