2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide

C8H8N6O3 — CID 54883095

IUPAC2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H8N6O3/c15-6(9-2-5-11-3-12-14-5)4-1-10-8(17)13-7(4)16/h1,3H,2H2,(H,9,15)(H,11,12,14)(H2,10,13,16,17)
InChIKeyRQGJLVUFAWTDGB-UHFFFAOYSA-N
MW236.19 g/mol
LogP-1.89
Rot. Bonds3

About 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide

2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 54883095) has the molecular formula C8H8N6O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID54883095
Molecular FormulaC8H8N6O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H8N6O3/c15-6(9-2-5-11-3-12-14-5)4-1-10-8(17)13-7(4)16/h1,3H,2H2,(H,9,15)(H,11,12,14)(H2,10,13,16,17)
InChIKeyRQGJLVUFAWTDGB-UHFFFAOYSA-N
XLogP-1.89
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 54883095) is 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(NCc1ncn[nH]1)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is RQGJLVUFAWTDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3/c15-6(9-2-5-11-3-12-14-5)4-1-10-8(17)13-7(4)16/h1,3H,2H2,(H,9,15)(H,11,12,14)(H2,10,13,16,17).
What are the key properties of 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide?
2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 236.19 g/mol, XLogP of -1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 54883095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).