N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H8ClF3N4OS — CID 716900

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H8ClF3N4OS/c12-7-2-1-6(11(13,14)15)3-8(7)18-9(20)4-21-10-16-5-17-19-10/h1-3,5H,4H2,(H,18,20)(H,16,17,19)
InChIKeyPRCXQKPEUUWGDH-UHFFFAOYSA-N
MW336.73 g/mol
LogP3.21
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 716900) has the molecular formula C11H8ClF3N4OS and a molecular weight of 336.73 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID716900
Molecular FormulaC11H8ClF3N4OS
Molecular Weight336.73 g/mol
Exact Mass336.01
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H8ClF3N4OS/c12-7-2-1-6(11(13,14)15)3-8(7)18-9(20)4-21-10-16-5-17-19-10/h1-3,5H,4H2,(H,18,20)(H,16,17,19)
InChIKeyPRCXQKPEUUWGDH-UHFFFAOYSA-N
XLogP3.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 698450
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684398
2-(4H-[1,2,4]Triazol-3-ylsulfanyl)-N-(3-trifluoromethyl-phenyl)-acetamide
CID 575551
N-(3-Chloro-2-methylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)acetamide hydrochloride
CID 45054225
N-(2-Chloro-5-trifluoromethyl-phenyl)-2-(4,5-dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1136082
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 24687569
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2909796
2-(4H-1,2,4-triazol-3-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 704548
N-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 829347
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4383086
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 16300603

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 716900) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is PRCXQKPEUUWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4OS/c12-7-2-1-6(11(13,14)15)3-8(7)18-9(20)4-21-10-16-5-17-19-10/h1-3,5H,4H2,(H,18,20)(H,16,17,19).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 336.73 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 716900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).