3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one

C9H18N4O2 — CID 129015760

IUPAC3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one
SMILESCCCC(CNC)n1c(CO)n[nH]c1=O
InChIInChI=1S/C9H18N4O2/c1-3-4-7(5-10-2)13-8(6-14)11-12-9(13)15/h7,10,14H,3-6H2,1-2H3,(H,12,15)
InChIKeyJMLLZLSSIOSSBN-UHFFFAOYSA-N
MW214.27 g/mol
LogP-0.38
Rot. Bonds6

About 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one

3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 129015760) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID129015760
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one
SMILESCCCC(CNC)n1c(CO)n[nH]c1=O
InChIInChI=1S/C9H18N4O2/c1-3-4-7(5-10-2)13-8(6-14)11-12-9(13)15/h7,10,14H,3-6H2,1-2H3,(H,12,15)
InChIKeyJMLLZLSSIOSSBN-UHFFFAOYSA-N
XLogP-0.38
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102655116
4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655119
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655124
3-[[2-Hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689791
3-[[2-Hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768237
3-[[Cyclohexyl(2-hydroxyethyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768282

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one (CID 129015760) is 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one is CCCC(CNC)n1c(CO)n[nH]c1=O.
What is the InChIKey of 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is JMLLZLSSIOSSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-3-4-7(5-10-2)13-8(6-14)11-12-9(13)15/h7,10,14H,3-6H2,1-2H3,(H,12,15).
What are the key properties of 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one?
3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 214.27 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 129015760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).