[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride

C5H12Cl2N4O — CID 155943806

IUPAC[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride
SMILESC[C@H](N)c1n[nH]c(CO)n1.Cl.Cl
InChIInChI=1S/C5H10N4O.2ClH/c1-3(6)5-7-4(2-10)8-9-5;;/h3,10H,2,6H2,1H3,(H,7,8,9);2*1H/t3-;;/m0../s1
InChIKeyGNVSRQSYDIYXKN-QTNFYWBSSA-N
MW215.08 g/mol
LogP0.16
Rot. Bonds2

About [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride

[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride (PubChem CID 155943806) has the molecular formula C5H12Cl2N4O and a molecular weight of 215.08 g/mol. Its IUPAC name is [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride
PubChem CID155943806
Molecular FormulaC5H12Cl2N4O
Molecular Weight215.08 g/mol
Exact Mass214.04
IUPAC Name[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride
SMILESC[C@H](N)c1n[nH]c(CO)n1.Cl.Cl
InChIInChI=1S/C5H10N4O.2ClH/c1-3(6)5-7-4(2-10)8-9-5;;/h3,10H,2,6H2,1H3,(H,7,8,9);2*1H/t3-;;/m0../s1
InChIKeyGNVSRQSYDIYXKN-QTNFYWBSSA-N
XLogP0.16
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-ol
CID 61749839
1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 112756643
1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 71757605
[5-(methoxymethyl)-4H-1,2,4-triazol-3-yl]methanamine hydrochloride
CID 122156641
1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-ol hydrochloride
CID 122163926
[5-(aminomethyl)-4H-1,2,4-triazol-3-yl]methanol hydrochloride
CID 126817079
(1S)-1-[5-(Aminomethyl)-1H-1,2,4-triazol-3-yl]ethanol;hydrochloride
CID 137935635
(1R)-1-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]ethan-1-ol hydrochloride
CID 137935759
(1R)-1-(5-Methyl-1H-1,2,4-triazol-3-yl)ethanol;hydrochloride
CID 137935871
(2S)-2-amino-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-ol dihydrochloride
CID 137951967
(1S)-1-(5-Methyl-1H-1,2,4-triazol-3-yl)ethanol;hydrochloride
CID 138040122
(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 139022449

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride?
The IUPAC name of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride (CID 155943806) is [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride.
What is the SMILES notation for [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride?
The canonical SMILES for [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride is C[C@H](N)c1n[nH]c(CO)n1.Cl.Cl.
What is the InChIKey of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride?
The InChIKey is GNVSRQSYDIYXKN-QTNFYWBSSA-N. The full InChI is InChI=1S/C5H10N4O.2ClH/c1-3(6)5-7-4(2-10)8-9-5;;/h3,10H,2,6H2,1H3,(H,7,8,9);2*1H/t3-;;/m0../s1.
What are the key properties of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride?
[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride has a molecular weight of 215.08 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;dihydrochloride is sourced from PubChem (CID 155943806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).