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

C5H11ClN4O — CID 51000361

IUPAC3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.Cn1c(CCN)n[nH]c1=O
InChIInChI=1S/C5H10N4O.ClH/c1-9-4(2-3-6)7-8-5(9)10;/h2-3,6H2,1H3,(H,8,10);1H
InChIKeyCFKSZKLXMGBHHU-UHFFFAOYSA-N
MW178.62 g/mol
LogP-0.97
Rot. Bonds2

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

3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride (PubChem CID 51000361) has the molecular formula C5H11ClN4O and a molecular weight of 178.62 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride
PubChem CID51000361
Molecular FormulaC5H11ClN4O
Molecular Weight178.62 g/mol
Exact Mass178.06
IUPAC Name3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.Cn1c(CCN)n[nH]c1=O
InChIInChI=1S/C5H10N4O.ClH/c1-9-4(2-3-6)7-8-5(9)10;/h2-3,6H2,1H3,(H,8,10);1H
InChIKeyCFKSZKLXMGBHHU-UHFFFAOYSA-N
XLogP-0.97
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride (CID 51000361) is 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride is Cl.Cn1c(CCN)n[nH]c1=O.
What is the InChIKey of 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is CFKSZKLXMGBHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O.ClH/c1-9-4(2-3-6)7-8-5(9)10;/h2-3,6H2,1H3,(H,8,10);1H.
What are the key properties of 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride?
3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 178.62 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-methyl-1H-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 51000361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).