3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H18N4O2 — CID 136768235

IUPAC3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC2CCCO)[nH]1
InChIInChI=1S/C10H18N4O2/c15-6-2-4-8-3-1-5-14(8)7-9-11-10(16)13-12-9/h8,15H,1-7H2,(H2,11,12,13,16)
InChIKeyVSLKFIRRQHCQQP-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.17
Rot. Bonds5

About 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768235) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768235
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC2CCCO)[nH]1
InChIInChI=1S/C10H18N4O2/c15-6-2-4-8-3-1-5-14(8)7-9-11-10(16)13-12-9/h8,15H,1-7H2,(H2,11,12,13,16)
InChIKeyVSLKFIRRQHCQQP-UHFFFAOYSA-N
XLogP-0.17
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-Fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 139012674
6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 62468308
3-[[2-(2-Hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689787
3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768285

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768235) is 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCC2CCCO)[nH]1.
What is the InChIKey of 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VSLKFIRRQHCQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c15-6-2-4-8-3-1-5-14(8)7-9-11-10(16)13-12-9/h8,15H,1-7H2,(H2,11,12,13,16).
What are the key properties of 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).