N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide

C13H13F3N4OS — CID 17220629

IUPACN-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCc1nc(SCc2ccc(NC(=O)C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C13H13F3N4OS/c1-2-10-18-12(20-19-10)22-7-8-3-5-9(6-4-8)17-11(21)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyBBRXJDBULUMCKS-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.16
Rot. Bonds5

About N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 17220629) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID17220629
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC NameN-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCc1nc(SCc2ccc(NC(=O)C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C13H13F3N4OS/c1-2-10-18-12(20-19-10)22-7-8-3-5-9(6-4-8)17-11(21)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyBBRXJDBULUMCKS-UHFFFAOYSA-N
XLogP3.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
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2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
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3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
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methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
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N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
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5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
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2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
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2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide (CID 17220629) is N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide is CCc1nc(SCc2ccc(NC(=O)C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is BBRXJDBULUMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-2-10-18-12(20-19-10)22-7-8-3-5-9(6-4-8)17-11(21)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 330.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 17220629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).