2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol

C5H9N7O — CID 130311440

IUPAC2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol
SMILESCn1nc(N=[N+]=[N-])nc1NCCO
InChIInChI=1S/C5H9N7O/c1-12-5(7-2-3-13)8-4(10-12)9-11-6/h13H,2-3H2,1H3,(H,7,8,10)
InChIKeyJXZUIOXQCPKZHY-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.16
Rot. Bonds4

About 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol

2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol (PubChem CID 130311440) has the molecular formula C5H9N7O and a molecular weight of 183.17 g/mol. Its IUPAC name is 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol
PubChem CID130311440
Molecular FormulaC5H9N7O
Molecular Weight183.17 g/mol
Exact Mass183.09
IUPAC Name2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol
SMILESCn1nc(N=[N+]=[N-])nc1NCCO
InChIInChI=1S/C5H9N7O/c1-12-5(7-2-3-13)8-4(10-12)9-11-6/h13H,2-3H2,1H3,(H,7,8,10)
InChIKeyJXZUIOXQCPKZHY-UHFFFAOYSA-N
XLogP0.16
TPSA111.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol?
The IUPAC name of 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol (CID 130311440) is 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol.
What is the SMILES notation for 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol?
The canonical SMILES for 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol is Cn1nc(N=[N+]=[N-])nc1NCCO.
What is the InChIKey of 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol?
The InChIKey is JXZUIOXQCPKZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N7O/c1-12-5(7-2-3-13)8-4(10-12)9-11-6/h13H,2-3H2,1H3,(H,7,8,10).
What are the key properties of 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol?
2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol has a molecular weight of 183.17 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-azido-2-methyl-1,2,4-triazol-3-yl)amino]ethanol is sourced from PubChem (CID 130311440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).