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

C5H11ClN4O — CID 155858655

IUPAC[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride
SMILESC[C@H](N)c1n[nH]c(CO)n1.Cl
InChIInChI=1S/C5H10N4O.ClH/c1-3(6)5-7-4(2-10)8-9-5;/h3,10H,2,6H2,1H3,(H,7,8,9);1H/t3-;/m0./s1
InChIKeyPKPCLUBIVAHFBA-DFWYDOINSA-N
MW178.62 g/mol
LogP-0.26
Rot. Bonds2

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

[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride (PubChem CID 155858655) has the molecular formula C5H11ClN4O and a molecular weight of 178.62 g/mol. Its IUPAC name is [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride
PubChem CID155858655
Molecular FormulaC5H11ClN4O
Molecular Weight178.62 g/mol
Exact Mass178.06
IUPAC Name[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride
SMILESC[C@H](N)c1n[nH]c(CO)n1.Cl
InChIInChI=1S/C5H10N4O.ClH/c1-3(6)5-7-4(2-10)8-9-5;/h3,10H,2,6H2,1H3,(H,7,8,9);1H/t3-;/m0./s1
InChIKeyPKPCLUBIVAHFBA-DFWYDOINSA-N
XLogP-0.26
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride?
The IUPAC name of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride (CID 155858655) is [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride.
What is the SMILES notation for [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride?
The canonical SMILES for [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride is C[C@H](N)c1n[nH]c(CO)n1.Cl.
What is the InChIKey of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride?
The InChIKey is PKPCLUBIVAHFBA-DFWYDOINSA-N. The full InChI is InChI=1S/C5H10N4O.ClH/c1-3(6)5-7-4(2-10)8-9-5;/h3,10H,2,6H2,1H3,(H,7,8,9);1H/t3-;/m0./s1.
What are the key properties of [3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride?
[3-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]methanol;hydrochloride has a molecular weight of 178.62 g/mol, XLogP of -0.26, 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;hydrochloride is sourced from PubChem (CID 155858655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).