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

C9H17N5O2 — CID 136689782

IUPAC3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCN(CCO)CC2)[nH]1
InChIInChI=1S/C9H17N5O2/c15-6-5-13-1-3-14(4-2-13)7-8-10-9(16)12-11-8/h15H,1-7H2,(H2,10,11,12,16)
InChIKeyFVSIBZMFXBTOMS-UHFFFAOYSA-N
MW227.27 g/mol
LogP-1.79
Rot. Bonds4

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

3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136689782) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136689782
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCN(CCO)CC2)[nH]1
InChIInChI=1S/C9H17N5O2/c15-6-5-13-1-3-14(4-2-13)7-8-10-9(16)12-11-8/h15H,1-7H2,(H2,10,11,12,16)
InChIKeyFVSIBZMFXBTOMS-UHFFFAOYSA-N
XLogP-1.79
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Morpholin-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136629424
3-[[2-Hydroxyethyl(pentyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689791
3-[[4-(1-Hydroxybutan-2-yl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689797
3-[[2-Hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768236
3-[[2-Hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768237
3-[[2-Hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768239

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136689782) is 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCN(CCO)CC2)[nH]1.
What is the InChIKey of 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FVSIBZMFXBTOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c15-6-5-13-1-3-14(4-2-13)7-8-10-9(16)12-11-8/h15H,1-7H2,(H2,10,11,12,16).
What are the key properties of 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 227.27 g/mol, XLogP of -1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136689782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).