1,3,5-triazin-2-yl formate

C4H3N3O2 — CID 57049490

IUPAC1,3,5-triazin-2-yl formate
SMILESO=COc1ncncn1
InChIInChI=1S/C4H3N3O2/c8-3-9-4-6-1-5-2-7-4/h1-3H
InChIKeyOEIKQSKVJDPXMG-UHFFFAOYSA-N
MW125.09 g/mol
LogP-0.59
Rot. Bonds2

About 1,3,5-triazin-2-yl formate

1,3,5-triazin-2-yl formate (PubChem CID 57049490) has the molecular formula C4H3N3O2 and a molecular weight of 125.09 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl formate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl formate
PubChem CID57049490
Molecular FormulaC4H3N3O2
Molecular Weight125.09 g/mol
Exact Mass125.02
IUPAC Name1,3,5-triazin-2-yl formate
SMILESO=COc1ncncn1
InChIInChI=1S/C4H3N3O2/c8-3-9-4-6-1-5-2-7-4/h1-3H
InChIKeyOEIKQSKVJDPXMG-UHFFFAOYSA-N
XLogP-0.59
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.09
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Formaldehyde;1,3,5-triazine
CID 19901968
1,3,5-triazin-2-yloxymethanethioic S-acid
CID 88422442
Formic acid;1,3,5-triazine
CID 140401998
Formic acid;1,3,5-triazine
CID 158481269
Formaldehyde;hydron;1,3,5-triazine
CID 174950400
1,3,5-Triazin-2-yloxymethanone;ZINC
CID 175444753

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl formate?
The IUPAC name of 1,3,5-triazin-2-yl formate (CID 57049490) is 1,3,5-triazin-2-yl formate.
What is the SMILES notation for 1,3,5-triazin-2-yl formate?
The canonical SMILES for 1,3,5-triazin-2-yl formate is O=COc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl formate?
The InChIKey is OEIKQSKVJDPXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O2/c8-3-9-4-6-1-5-2-7-4/h1-3H.
What are the key properties of 1,3,5-triazin-2-yl formate?
1,3,5-triazin-2-yl formate has a molecular weight of 125.09 g/mol, XLogP of -0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl formate is sourced from PubChem (CID 57049490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).