N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide

C7H6N6O3 — CID 4517916

IUPACN-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)c1ncn[nH]1
InChIInChI=1S/C7H6N6O3/c14-5-3(1-8-7(16)12-5)11-6(15)4-9-2-10-13-4/h1-2H,(H,11,15)(H,9,10,13)(H2,8,12,14,16)
InChIKeyXYYNFQYJXHBQFI-UHFFFAOYSA-N
MW222.16 g/mol
LogP-1.57
Rot. Bonds2

About N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide

N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 4517916) has the molecular formula C7H6N6O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID4517916
Molecular FormulaC7H6N6O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)c1ncn[nH]1
InChIInChI=1S/C7H6N6O3/c14-5-3(1-8-7(16)12-5)11-6(15)4-9-2-10-13-4/h1-2H,(H,11,15)(H,9,10,13)(H2,8,12,14,16)
InChIKeyXYYNFQYJXHBQFI-UHFFFAOYSA-N
XLogP-1.57
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide (CID 4517916) is N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ncn[nH]1.
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is XYYNFQYJXHBQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O3/c14-5-3(1-8-7(16)12-5)11-6(15)4-9-2-10-13-4/h1-2H,(H,11,15)(H,9,10,13)(H2,8,12,14,16).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide?
N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 222.16 g/mol, XLogP of -1.57, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 4517916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).