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

C17H13F3N4OS — CID 1251080

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)12-7-4-8-13(9-12)21-14(25)10-26-16-22-15(23-24-16)11-5-2-1-3-6-11/h1-9H,10H2,(H,21,25)(H,22,23,24)
InChIKeyUURKXFBZMNXNNH-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.22
Rot. Bonds5

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

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1251080) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1251080
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)12-7-4-8-13(9-12)21-14(25)10-26-16-22-15(23-24-16)11-5-2-1-3-6-11/h1-9H,10H2,(H,21,25)(H,22,23,24)
InChIKeyUURKXFBZMNXNNH-UHFFFAOYSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21382945
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3552871
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2604452
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 684403
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
N-(2,5-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556313
N-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925681
3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 54575922

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1251080) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UURKXFBZMNXNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c18-17(19,20)12-7-4-8-13(9-12)21-14(25)10-26-16-22-15(23-24-16)11-5-2-1-3-6-11/h1-9H,10H2,(H,21,25)(H,22,23,24).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 378.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1251080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).