2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide

C10H18N4O2S — CID 7455573

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C10H18N4O2S/c1-3-5-11-8(15)7-17-10-13-12-9(16)14(10)6-4-2/h3-7H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyJPVOATGAHLCRQN-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.60
Rot. Bonds7

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide (PubChem CID 7455573) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
PubChem CID7455573
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C10H18N4O2S/c1-3-5-11-8(15)7-17-10-13-12-9(16)14(10)6-4-2/h3-7H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyJPVOATGAHLCRQN-UHFFFAOYSA-N
XLogP0.60
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2394690
N-cyclopentyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16310335
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2126220
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 18202056
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 24248671
N-cyclopentyl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8896219
N-(cyclopropylmethyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 9205471
3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8630183
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8438401
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8441190
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8460379
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8574139

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide (CID 7455573) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1n[nH]c(=O)n1CCC.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
The InChIKey is JPVOATGAHLCRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-3-5-11-8(15)7-17-10-13-12-9(16)14(10)6-4-2/h3-7H2,1-2H3,(H,11,15)(H,12,16).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide has a molecular weight of 258.35 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 7455573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).