2H-triazol-4-yl hydrogen carbonate

C3H3N3O3 — CID 70104519

IUPAC2H-triazol-4-yl hydrogen carbonate
SMILESO=C(O)Oc1cn[nH]n1
InChIInChI=1S/C3H3N3O3/c7-3(8)9-2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
InChIKeyYRALKKFJHCYUFI-UHFFFAOYSA-N
MW129.07 g/mol
LogP-0.14
Rot. Bonds1

About 2H-triazol-4-yl hydrogen carbonate

2H-triazol-4-yl hydrogen carbonate (PubChem CID 70104519) has the molecular formula C3H3N3O3 and a molecular weight of 129.07 g/mol. Its IUPAC name is 2H-triazol-4-yl hydrogen carbonate.

Molecular Properties

Compound Name2H-triazol-4-yl hydrogen carbonate
PubChem CID70104519
Molecular FormulaC3H3N3O3
Molecular Weight129.07 g/mol
Exact Mass129.02
IUPAC Name2H-triazol-4-yl hydrogen carbonate
SMILESO=C(O)Oc1cn[nH]n1
InChIInChI=1S/C3H3N3O3/c7-3(8)9-2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
InChIKeyYRALKKFJHCYUFI-UHFFFAOYSA-N
XLogP-0.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.07
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2H-triazol-4-yl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-yl hydrogen carbonate?
The IUPAC name of 2H-triazol-4-yl hydrogen carbonate (CID 70104519) is 2H-triazol-4-yl hydrogen carbonate.
What is the SMILES notation for 2H-triazol-4-yl hydrogen carbonate?
The canonical SMILES for 2H-triazol-4-yl hydrogen carbonate is O=C(O)Oc1cn[nH]n1.
What is the InChIKey of 2H-triazol-4-yl hydrogen carbonate?
The InChIKey is YRALKKFJHCYUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O3/c7-3(8)9-2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6).
What are the key properties of 2H-triazol-4-yl hydrogen carbonate?
2H-triazol-4-yl hydrogen carbonate has a molecular weight of 129.07 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-yl hydrogen carbonate is sourced from PubChem (CID 70104519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).