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

C13H17N5O2S — CID 62882666

IUPACN-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccccc2N)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-3-18-12(20)16-17-13(18)21-8(2)11(19)15-10-7-5-4-6-9(10)14/h4-8H,3,14H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyJJPGGWWECYLZLW-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.29
Rot. Bonds5

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

N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 62882666) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID62882666
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccccc2N)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-3-18-12(20)16-17-13(18)21-8(2)11(19)15-10-7-5-4-6-9(10)14/h4-8H,3,14H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyJJPGGWWECYLZLW-UHFFFAOYSA-N
XLogP1.29
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62055173
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46621722
N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897712
N-(2-amino-5-chlorophenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897528
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574211
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574221
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
4-ethyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626322
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 16543066

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 62882666) is N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2ccccc2N)n[nH]c1=O.
What is the InChIKey of N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JJPGGWWECYLZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-3-18-12(20)16-17-13(18)21-8(2)11(19)15-10-7-5-4-6-9(10)14/h4-8H,3,14H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 307.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 62882666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).