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

C4H9ClN4O — CID 135905243

IUPAC3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
SMILESCNCc1n[nH]c(=O)[nH]1.Cl
InChIInChI=1S/C4H8N4O.ClH/c1-5-2-3-6-4(9)8-7-3;/h5H,2H2,1H3,(H2,6,7,8,9);1H
InChIKeyLQKALELIIHGVHE-UHFFFAOYSA-N
MW164.60 g/mol
LogP-0.76
Rot. Bonds2

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

3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride (PubChem CID 135905243) has the molecular formula C4H9ClN4O and a molecular weight of 164.60 g/mol. Its IUPAC name is 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
PubChem CID135905243
Molecular FormulaC4H9ClN4O
Molecular Weight164.60 g/mol
Exact Mass164.05
IUPAC Name3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
SMILESCNCc1n[nH]c(=O)[nH]1.Cl
InChIInChI=1S/C4H8N4O.ClH/c1-5-2-3-6-4(9)8-7-3;/h5H,2H2,1H3,(H2,6,7,8,9);1H
InChIKeyLQKALELIIHGVHE-UHFFFAOYSA-N
XLogP-0.76
TPSA73.57 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 ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135656156
3-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166225917
3-(2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136968138
3-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137274398
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137271882
3-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]oxetane-3-carboxamide
CID 137200750
3-[[1-(4-methylpiperazin-1-yl)propan-2-ylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137200074
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137199810
1-cyclopropyl-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiourea
CID 137257557
3-[[[2-(propylamino)pyrimidin-5-yl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137214433
N-methyl-1-(5-methyl-1H-imidazol-2-yl)methanamine;dihydrochloride
CID 53398821
3-[[[(1R,2R)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136731542

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride (CID 135905243) is 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride is CNCc1n[nH]c(=O)[nH]1.Cl.
What is the InChIKey of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is LQKALELIIHGVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O.ClH/c1-5-2-3-6-4(9)8-7-3;/h5H,2H2,1H3,(H2,6,7,8,9);1H.
What are the key properties of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride?
3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 164.60 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 135905243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).