1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol

C5H8N6O — CID 23250693

IUPAC1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(O)Cn1cnc(N=[N+]=[N-])n1
InChIInChI=1S/C5H8N6O/c1-4(12)2-11-3-7-5(9-11)8-10-6/h3-4,12H,2H2,1H3
InChIKeyICMNPZDKASUBFW-UHFFFAOYSA-N
MW168.16 g/mol
LogP0.60
Rot. Bonds3

About 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol

1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 23250693) has the molecular formula C5H8N6O and a molecular weight of 168.16 g/mol. Its IUPAC name is 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID23250693
Molecular FormulaC5H8N6O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(O)Cn1cnc(N=[N+]=[N-])n1
InChIInChI=1S/C5H8N6O/c1-4(12)2-11-3-7-5(9-11)8-10-6/h3-4,12H,2H2,1H3
InChIKeyICMNPZDKASUBFW-UHFFFAOYSA-N
XLogP0.60
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol (CID 23250693) is 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol is CC(O)Cn1cnc(N=[N+]=[N-])n1.
What is the InChIKey of 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is ICMNPZDKASUBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6O/c1-4(12)2-11-3-7-5(9-11)8-10-6/h3-4,12H,2H2,1H3.
What are the key properties of 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol?
1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 168.16 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azido-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 23250693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).