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

C14H12F3N7OS — CID 42114984

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n[nH]1
InChIInChI=1S/C14H12F3N7OS/c1-8-20-13(23-22-8)26-5-12(25)21-10-4-9(14(15,16)17)2-3-11(10)24-7-18-6-19-24/h2-4,6-7H,5H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyXWOWCSYGGSYAIJ-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.44
Rot. Bonds5

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 42114984) has the molecular formula C14H12F3N7OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID42114984
Molecular FormulaC14H12F3N7OS
Molecular Weight383.36 g/mol
Exact Mass383.08
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n[nH]1
InChIInChI=1S/C14H12F3N7OS/c1-8-20-13(23-22-8)26-5-12(25)21-10-4-9(14(15,16)17)2-3-11(10)24-7-18-6-19-24/h2-4,6-7H,5H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyXWOWCSYGGSYAIJ-UHFFFAOYSA-N
XLogP2.44
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 55426704
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27160087
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25343018
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27988040
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42986118
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 42114984) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XWOWCSYGGSYAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N7OS/c1-8-20-13(23-22-8)26-5-12(25)21-10-4-9(14(15,16)17)2-3-11(10)24-7-18-6-19-24/h2-4,6-7H,5H2,1H3,(H,21,25)(H,20,22,23).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 383.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 42114984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).