3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol

C5H8N6O2 — CID 23250694

IUPAC3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol
SMILES[N-]=[N+]=Nc1ncn(CC(O)CO)n1
InChIInChI=1S/C5H8N6O2/c6-10-8-5-7-3-11(9-5)1-4(13)2-12/h3-4,12-13H,1-2H2
InChIKeyONMSTKQLVMTAOH-UHFFFAOYSA-N
MW184.16 g/mol
LogP-0.43
Rot. Bonds4

About 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol

3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol (PubChem CID 23250694) has the molecular formula C5H8N6O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol
PubChem CID23250694
Molecular FormulaC5H8N6O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol
SMILES[N-]=[N+]=Nc1ncn(CC(O)CO)n1
InChIInChI=1S/C5H8N6O2/c6-10-8-5-7-3-11(9-5)1-4(13)2-12/h3-4,12-13H,1-2H2
InChIKeyONMSTKQLVMTAOH-UHFFFAOYSA-N
XLogP-0.43
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-0.43
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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Related Compounds

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CID 132300826
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CID 130933228
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CID 141134678
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CID 152278224
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CID 14623255
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CID 23250692
CID 23250692
CID 23250693
CID 23250693

Frequently Asked Questions

What is the IUPAC name of 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol?
The IUPAC name of 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol (CID 23250694) is 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol is [N-]=[N+]=Nc1ncn(CC(O)CO)n1.
What is the InChIKey of 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol?
The InChIKey is ONMSTKQLVMTAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6O2/c6-10-8-5-7-3-11(9-5)1-4(13)2-12/h3-4,12-13H,1-2H2.
What are the key properties of 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol?
3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol has a molecular weight of 184.16 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azido-1,2,4-triazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 23250694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).