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

C7H8F3N5O2S — CID 3621242

IUPACN-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(N)=O)nnc1C(F)(F)F
InChIInChI=1S/C7H8F3N5O2S/c1-15-4(7(8,9)10)13-14-6(15)18-2-3(16)12-5(11)17/h2H2,1H3,(H3,11,12,16,17)
InChIKeyREQSIYLYDRWCHE-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.12
Rot. Bonds3

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

N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3621242) has the molecular formula C7H8F3N5O2S and a molecular weight of 283.24 g/mol. Its IUPAC name is N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3621242
Molecular FormulaC7H8F3N5O2S
Molecular Weight283.24 g/mol
Exact Mass283.04
IUPAC NameN-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(N)=O)nnc1C(F)(F)F
InChIInChI=1S/C7H8F3N5O2S/c1-15-4(7(8,9)10)13-14-6(15)18-2-3(16)12-5(11)17/h2H2,1H3,(H3,11,12,16,17)
InChIKeyREQSIYLYDRWCHE-UHFFFAOYSA-N
XLogP0.12
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3621242) is N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC(N)=O)nnc1C(F)(F)F.
What is the InChIKey of N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is REQSIYLYDRWCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5O2S/c1-15-4(7(8,9)10)13-14-6(15)18-2-3(16)12-5(11)17/h2H2,1H3,(H3,11,12,16,17).
What are the key properties of N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 283.24 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3621242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).