N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide

C8H11F3N4OS — CID 90652567

IUPACN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide
SMILESCc1nc(C(C)NC(=O)CSC(F)(F)F)n[nH]1
InChIInChI=1S/C8H11F3N4OS/c1-4(7-13-5(2)14-15-7)12-6(16)3-17-8(9,10)11/h4H,3H2,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyZJRTWJQHTZMLBZ-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.54
Rot. Bonds4

About N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide

N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide (PubChem CID 90652567) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide
PubChem CID90652567
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide
SMILESCc1nc(C(C)NC(=O)CSC(F)(F)F)n[nH]1
InChIInChI=1S/C8H11F3N4OS/c1-4(7-13-5(2)14-15-7)12-6(16)3-17-8(9,10)11/h4H,3H2,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyZJRTWJQHTZMLBZ-UHFFFAOYSA-N
XLogP1.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2560954
(2S)-2-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)propanamide
CID 46982752
N-[(1S)-1-(3-isobutyl-1H-1,2,4-triazol-5-yl)-3-(methylthio)propyl]acetamide
CID 50962114
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2418475
2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2R)-2-pyrrolidinylmethyl]acetamide hydrochloride
CID 46984818
4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 99959987
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7845454
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7845455
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 8212243
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17392167
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 18170035
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18276951

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide?
The IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide (CID 90652567) is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide.
What is the SMILES notation for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide?
The canonical SMILES for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide is Cc1nc(C(C)NC(=O)CSC(F)(F)F)n[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide?
The InChIKey is ZJRTWJQHTZMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c1-4(7-13-5(2)14-15-7)12-6(16)3-17-8(9,10)11/h4H,3H2,1-2H3,(H,12,16)(H,13,14,15).
What are the key properties of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide?
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide has a molecular weight of 268.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfanyl)acetamide is sourced from PubChem (CID 90652567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).