(4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide

C4H3N5O2 — CID 134252917

IUPAC(4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide
SMILESN#CNc1nc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N5O2/c5-1-6-2-7-3(10)9-4(11)8-2/h(H3,6,7,8,9,10,11)
InChIKeyMBQGEBBYODGTNE-UHFFFAOYSA-N
MW153.10 g/mol
LogP-1.65
Rot. Bonds1

About (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide

(4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide (PubChem CID 134252917) has the molecular formula C4H3N5O2 and a molecular weight of 153.10 g/mol. Its IUPAC name is (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide.

Molecular Properties

Compound Name(4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide
PubChem CID134252917
Molecular FormulaC4H3N5O2
Molecular Weight153.10 g/mol
Exact Mass153.03
IUPAC Name(4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide
SMILESN#CNc1nc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C4H3N5O2/c5-1-6-2-7-3(10)9-4(11)8-2/h(H3,6,7,8,9,10,11)
InChIKeyMBQGEBBYODGTNE-UHFFFAOYSA-N
XLogP-1.65
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide?
The IUPAC name of (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide (CID 134252917) is (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide.
What is the SMILES notation for (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide?
The canonical SMILES for (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide is N#CNc1nc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide?
The InChIKey is MBQGEBBYODGTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N5O2/c5-1-6-2-7-3(10)9-4(11)8-2/h(H3,6,7,8,9,10,11).
What are the key properties of (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide?
(4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide has a molecular weight of 153.10 g/mol, XLogP of -1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dioxo-1H-1,3,5-triazin-2-yl)cyanamide is sourced from PubChem (CID 134252917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).