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

C9H11F3N4OS — CID 2533209

IUPACN-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c1-16-7(9(10,11)12)14-15-8(16)18-4-6(17)13-5-2-3-5/h5H,2-4H2,1H3,(H,13,17)
InChIKeyDEXUHMPNCMNBQR-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.20
Rot. Bonds4

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

N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2533209) has the molecular formula C9H11F3N4OS and a molecular weight of 280.27 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2533209
Molecular FormulaC9H11F3N4OS
Molecular Weight280.27 g/mol
Exact Mass280.06
IUPAC NameN-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c1-16-7(9(10,11)12)14-15-8(16)18-4-6(17)13-5-2-3-5/h5H,2-4H2,1H3,(H,13,17)
InChIKeyDEXUHMPNCMNBQR-UHFFFAOYSA-N
XLogP1.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2533209) is N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F.
What is the InChIKey of N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DEXUHMPNCMNBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS/c1-16-7(9(10,11)12)14-15-8(16)18-4-6(17)13-5-2-3-5/h5H,2-4H2,1H3,(H,13,17).
What are the key properties of N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 280.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2533209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).