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

C9H12F3N5O2S — CID 3606476

IUPACN-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C9H12F3N5O2S/c1-3-13-7(19)14-5(18)4-20-8-16-15-6(17(8)2)9(10,11)12/h3-4H2,1-2H3,(H2,13,14,18,19)
InChIKeyGGBCLBKOZGPMIA-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.77
Rot. Bonds4

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

N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3606476) has the molecular formula C9H12F3N5O2S and a molecular weight of 311.29 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3606476
Molecular FormulaC9H12F3N5O2S
Molecular Weight311.29 g/mol
Exact Mass311.07
IUPAC NameN-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C9H12F3N5O2S/c1-3-13-7(19)14-5(18)4-20-8-16-15-6(17(8)2)9(10,11)12/h3-4H2,1-2H3,(H2,13,14,18,19)
InChIKeyGGBCLBKOZGPMIA-UHFFFAOYSA-N
XLogP0.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3606476) is N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GGBCLBKOZGPMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2S/c1-3-13-7(19)14-5(18)4-20-8-16-15-6(17(8)2)9(10,11)12/h3-4H2,1-2H3,(H2,13,14,18,19).
What are the key properties of N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 311.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3606476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).