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

C11H11FN4OS — CID 108756422

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide
SMILESCCSc1n[nH]c(NC(=O)c2ccccc2F)n1
InChIInChI=1S/C11H11FN4OS/c1-2-18-11-14-10(15-16-11)13-9(17)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyCQEDTYIWCRUFQH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.31
Rot. Bonds4

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

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide (PubChem CID 108756422) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide
PubChem CID108756422
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide
SMILESCCSc1n[nH]c(NC(=O)c2ccccc2F)n1
InChIInChI=1S/C11H11FN4OS/c1-2-18-11-14-10(15-16-11)13-9(17)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyCQEDTYIWCRUFQH-UHFFFAOYSA-N
XLogP2.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-4-(2-methylpropoxy)benzamide
CID 108733030
2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108733162
2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108756412
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 108733024
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
N-(5-ethyl-1H-pyrazol-3-yl)-2-fluorobenzamide
CID 47423207
N-(1H-benzimidazol-2-yl)-2-fluorobenzamide
CID 2166675
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 108733038
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 108733117
2-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 108733092
3-(4-ethylphenoxy)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108733115

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide (CID 108756422) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide is CCSc1n[nH]c(NC(=O)c2ccccc2F)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide?
The InChIKey is CQEDTYIWCRUFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c1-2-18-11-14-10(15-16-11)13-9(17)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H2,13,14,15,16,17).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide has a molecular weight of 266.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide is sourced from PubChem (CID 108756422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).