2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide

C13H24N4O2S — CID 47106395

IUPAC2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C13H24N4O2S/c1-9(2)6-17(7-10(3)4)11(18)8-20-13-15-14-12(19)16(13)5/h9-10H,6-8H2,1-5H3,(H,14,19)
InChIKeyJPKPFBLGCGPYDS-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.34
Rot. Bonds7

About 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide (PubChem CID 47106395) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
PubChem CID47106395
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C13H24N4O2S/c1-9(2)6-17(7-10(3)4)11(18)8-20-13-15-14-12(19)16(13)5/h9-10H,6-8H2,1-5H3,(H,14,19)
InChIKeyJPKPFBLGCGPYDS-UHFFFAOYSA-N
XLogP1.34
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide with MolForge

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Related Compounds

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78900825
N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 60519726
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
N,N-bis(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 44774984
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
ethyl 2-methyl-2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62883525
3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 65012355
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
N,N-bis(2-methylpropyl)-2-pyridin-2-ylsulfanylacetamide
CID 47095623
N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518002
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide (CID 47106395) is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide is CC(C)CN(CC(C)C)C(=O)CSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The InChIKey is JPKPFBLGCGPYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-9(2)6-17(7-10(3)4)11(18)8-20-13-15-14-12(19)16(13)5/h9-10H,6-8H2,1-5H3,(H,14,19).
What are the key properties of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 300.43 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 47106395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).