3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride

C4H9ClN4O — CID 135966760

IUPAC3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
SMILESCl.NCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C4H8N4O.ClH/c5-2-1-3-6-4(9)8-7-3;/h1-2,5H2,(H2,6,7,8,9);1H
InChIKeyPIPCCVDCXYVKAU-UHFFFAOYSA-N
MW164.60 g/mol
LogP-0.98
Rot. Bonds2

About 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride

3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride (PubChem CID 135966760) has the molecular formula C4H9ClN4O and a molecular weight of 164.60 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
PubChem CID135966760
Molecular FormulaC4H9ClN4O
Molecular Weight164.60 g/mol
Exact Mass164.05
IUPAC Name3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
SMILESCl.NCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C4H8N4O.ClH/c5-2-1-3-6-4(9)8-7-3;/h1-2,5H2,(H2,6,7,8,9);1H
InChIKeyPIPCCVDCXYVKAU-UHFFFAOYSA-N
XLogP-0.98
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.60
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-aminopropyl)-2,3-dihydro-1H-1,2,4-triazol-3-one hydrochloride
CID 135966758
5-(1-aminoethyl)-2,3-dihydro-1H-1,2,4-triazol-3-one hydrochloride
CID 135980018
4-amino-3-(2-hydrazinoethyl)-1H-1,2,4-triazol-5-one; formaldehyde
CID 384780
3-(2-Aminoethyl)-1H-1,2,4-triazol-5(4H)-one
CID 135873057
5-(3-Aminopropyl)-2,3-dihydro-1H-1,2,4-triazol-3-one
CID 135966759
5-(1-Amino-ethyl)-2,4-dihydro-[1,2,4]triazol-3-one
CID 135742573
5-(2-Aminoethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 51000361
4,5-dihydro-1H-pyrazol-3-ylurea
CID 67370012
3-(2-Aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
CID 123805605
5-(2-(Methylamino)ethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 136168643
3-[(5-Oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136375721
3-[2-(Dimethylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136996780

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride (CID 135966760) is 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride is Cl.NCCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is PIPCCVDCXYVKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O.ClH/c5-2-1-3-6-4(9)8-7-3;/h1-2,5H2,(H2,6,7,8,9);1H.
What are the key properties of 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 164.60 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 135966760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).