2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C10H16F3N5OS — CID 63313831

IUPAC2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCn1c(CN)nnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3N5OS/c1-2-3-18-7(4-14)16-17-9(18)20-5-8(19)15-6-10(11,12)13/h2-6,14H2,1H3,(H,15,19)
InChIKeyVHYXRRDZPFCQGA-UHFFFAOYSA-N
MW311.33 g/mol
LogP0.92
Rot. Bonds7

About 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 63313831) has the molecular formula C10H16F3N5OS and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID63313831
Molecular FormulaC10H16F3N5OS
Molecular Weight311.33 g/mol
Exact Mass311.10
IUPAC Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCn1c(CN)nnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3N5OS/c1-2-3-18-7(4-14)16-17-9(18)20-5-8(19)15-6-10(11,12)13/h2-6,14H2,1H3,(H,15,19)
InChIKeyVHYXRRDZPFCQGA-UHFFFAOYSA-N
XLogP0.92
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

N-Cyclopropyl-2-(4-ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451308
N-methyl-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451343
N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4650449
2-(4-Ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 655295
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide
CID 4833543
N-cyclopentyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451150
N-Cyclopropyl-2-(4-methyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451306
N-cyclohexyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464282
N-cyclopropyl-2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466218
N-cyclopentyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6470686
2-(5-Isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 648200
N-tert-butyl-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451345

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 63313831) is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is CCCn1c(CN)nnc1SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VHYXRRDZPFCQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5OS/c1-2-3-18-7(4-14)16-17-9(18)20-5-8(19)15-6-10(11,12)13/h2-6,14H2,1H3,(H,15,19).
What are the key properties of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 311.33 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 63313831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).