N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H14ClF3N4O2S — CID 2494792

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]c1=O
InChIInChI=1S/C14H14ClF3N4O2S/c1-2-5-22-12(24)20-21-13(22)25-7-11(23)19-10-6-8(14(16,17)18)3-4-9(10)15/h3-4,6H,2,5,7H2,1H3,(H,19,23)(H,20,24)
InChIKeyPXSNMZIOOFSEQV-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.38
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2494792) has the molecular formula C14H14ClF3N4O2S and a molecular weight of 394.81 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2494792
Molecular FormulaC14H14ClF3N4O2S
Molecular Weight394.81 g/mol
Exact Mass394.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]c1=O
InChIInChI=1S/C14H14ClF3N4O2S/c1-2-5-22-12(24)20-21-13(22)25-7-11(23)19-10-6-8(14(16,17)18)3-4-9(10)15/h3-4,6H,2,5,7H2,1H3,(H,19,23)(H,20,24)
InChIKeyPXSNMZIOOFSEQV-UHFFFAOYSA-N
XLogP3.38
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2494792) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]c1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PXSNMZIOOFSEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2S/c1-2-5-22-12(24)20-21-13(22)25-7-11(23)19-10-6-8(14(16,17)18)3-4-9(10)15/h3-4,6H,2,5,7H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 394.81 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2494792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).