2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide

C7H11BrN4OS — CID 108756412

IUPAC2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
SMILESCCSc1n[nH]c(NC(=O)C(C)Br)n1
InChIInChI=1S/C7H11BrN4OS/c1-3-14-7-10-6(11-12-7)9-5(13)4(2)8/h4H,3H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyDCIFQZCOMLUHIR-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.64
Rot. Bonds4

About 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide

2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 108756412) has the molecular formula C7H11BrN4OS and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
PubChem CID108756412
Molecular FormulaC7H11BrN4OS
Molecular Weight279.16 g/mol
Exact Mass277.98
IUPAC Name2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
SMILESCCSc1n[nH]c(NC(=O)C(C)Br)n1
InChIInChI=1S/C7H11BrN4OS/c1-3-14-7-10-6(11-12-7)9-5(13)4(2)8/h4H,3H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyDCIFQZCOMLUHIR-UHFFFAOYSA-N
XLogP1.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 108733030
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide
CID 108733128
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide
CID 108756422
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 108733117
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108733113
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 108733024
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 108811670
2-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 108733092
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 108733119
3-(4-ethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 46741020
3-(4-ethylphenoxy)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108733115
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenoxybenzamide
CID 108733022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide (CID 108756412) is 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide is CCSc1n[nH]c(NC(=O)C(C)Br)n1.
What is the InChIKey of 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is DCIFQZCOMLUHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4OS/c1-3-14-7-10-6(11-12-7)9-5(13)4(2)8/h4H,3H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide?
2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 279.16 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 108756412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).