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

C13H17N5O2S — CID 62896958

IUPACN-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCn1c(SCCCC(=O)Nc2cccc(N)c2)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-18-12(20)16-17-13(18)21-7-3-6-11(19)15-10-5-2-4-9(14)8-10/h2,4-5,8H,3,6-7,14H2,1H3,(H,15,19)(H,16,20)
InChIKeyPOLQSMVTJOKRBQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.20
Rot. Bonds6

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

N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 62896958) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID62896958
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCn1c(SCCCC(=O)Nc2cccc(N)c2)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-18-12(20)16-17-13(18)21-7-3-6-11(19)15-10-5-2-4-9(14)8-10/h2,4-5,8H,3,6-7,14H2,1H3,(H,15,19)(H,16,20)
InChIKeyPOLQSMVTJOKRBQ-UHFFFAOYSA-N
XLogP1.20
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
CID 114231287
N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897703
N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide
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N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-(3-aminophenyl)-4-(3-methyl-2-oxoimidazolidin-1-yl)butanamide
CID 62490976
N-(3-aminophenyl)-4-(6-oxopyrimidin-1-yl)butanamide
CID 63767929
N-(3-fluoro-4-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 47106371
N-(3-aminophenyl)-6-(3-chlorophenyl)sulfanylhexanamide
CID 129189700
N-(3-aminophenyl)-2-butylsulfanylacetamide
CID 43615706
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646
N-(3-aminophenyl)-4-(azocan-1-yl)butanamide
CID 28799889
N-(3-aminophenyl)-3-(3-methyl-2-oxo-1-pyridinyl)propanamide
CID 63172233

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 62896958) is N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide is Cn1c(SCCCC(=O)Nc2cccc(N)c2)n[nH]c1=O.
What is the InChIKey of N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is POLQSMVTJOKRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-18-12(20)16-17-13(18)21-7-3-6-11(19)15-10-5-2-4-9(14)8-10/h2,4-5,8H,3,6-7,14H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 307.38 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 62896958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).