3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C13H26N4OS — CID 106808363

IUPAC3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNC(CC)CCCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H26N4OS/c1-5-11(14-6-2)8-7-9-19-13-16-15-12(18)17(13)10(3)4/h10-11,14H,5-9H2,1-4H3,(H,15,18)
InChIKeyXDUUPRMIHGBICI-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.41
Rot. Bonds9

About 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 106808363) has the molecular formula C13H26N4OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID106808363
Molecular FormulaC13H26N4OS
Molecular Weight286.44 g/mol
Exact Mass286.18
IUPAC Name3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNC(CC)CCCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H26N4OS/c1-5-11(14-6-2)8-7-9-19-13-16-15-12(18)17(13)10(3)4/h10-11,14H,5-9H2,1-4H3,(H,15,18)
InChIKeyXDUUPRMIHGBICI-UHFFFAOYSA-N
XLogP2.41
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
CID 106808361
3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104755592
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883796
N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808211
hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 66336779
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
CID 62883634
2-methyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784492
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 63053399

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 106808363) is 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCNC(CC)CCCSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is XDUUPRMIHGBICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS/c1-5-11(14-6-2)8-7-9-19-13-16-15-12(18)17(13)10(3)4/h10-11,14H,5-9H2,1-4H3,(H,15,18).
What are the key properties of 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 286.44 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106808363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).