N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15FN4OS — CID 4050698

IUPACN-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C13H15FN4OS/c1-8(2)12-16-13(18-17-12)20-7-11(19)15-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyDCPCNYUGQKDNGJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.80
Rot. Bonds5

About N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4050698) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4050698
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC NameN-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C13H15FN4OS/c1-8(2)12-16-13(18-17-12)20-7-11(19)15-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyDCPCNYUGQKDNGJ-UHFFFAOYSA-N
XLogP2.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 35798457
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2117378
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29317070
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
N-(tert-butylcarbamoyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2090862
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3386523
2-[[5-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006010

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4050698) is N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)Nc2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DCPCNYUGQKDNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-8(2)12-16-13(18-17-12)20-7-11(19)15-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 294.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4050698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).