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

C14H12ClF3N4O2S — CID 2125698

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H12ClF3N4O2S/c15-9-4-1-7(14(16,17)18)5-10(9)19-11(23)6-25-13-21-20-12(24)22(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,19,23)(H,20,24)
InChIKeyTXKGKCZNEJVETC-UHFFFAOYSA-N
MW392.79 g/mol
LogP3.31
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2125698) has the molecular formula C14H12ClF3N4O2S and a molecular weight of 392.79 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2125698
Molecular FormulaC14H12ClF3N4O2S
Molecular Weight392.79 g/mol
Exact Mass392.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H12ClF3N4O2S/c15-9-4-1-7(14(16,17)18)5-10(9)19-11(23)6-25-13-21-20-12(24)22(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,19,23)(H,20,24)
InChIKeyTXKGKCZNEJVETC-UHFFFAOYSA-N
XLogP3.31
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.31
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-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2125698) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is TXKGKCZNEJVETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2S/c15-9-4-1-7(14(16,17)18)5-10(9)19-11(23)6-25-13-21-20-12(24)22(13)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,19,23)(H,20,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 392.79 g/mol, XLogP of 3.31, 5 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-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2125698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).