(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C8H9N7O6 — CID 68729461

IUPAC(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNc1cnnn1NC(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C5H4N2O4.C3H5N5O2/c8-3-1-2(4(9)10)6-5(11)7-3;4-2-1-5-7-8(2)6-3(9)10/h1H,(H,9,10)(H2,6,7,8,11);1,6H,4H2,(H,9,10)
InChIKeyWRUZSIMVZFARTG-UHFFFAOYSA-N
MW299.20 g/mol
LogP-2.16
Rot. Bonds2

About (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 68729461) has the molecular formula C8H9N7O6 and a molecular weight of 299.20 g/mol. Its IUPAC name is (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID68729461
Molecular FormulaC8H9N7O6
Molecular Weight299.20 g/mol
Exact Mass299.06
IUPAC Name(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNc1cnnn1NC(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C5H4N2O4.C3H5N5O2/c8-3-1-2(4(9)10)6-5(11)7-3;4-2-1-5-7-8(2)6-3(9)10/h1H,(H,9,10)(H2,6,7,8,11);1,6H,4H2,(H,9,10)
InChIKeyWRUZSIMVZFARTG-UHFFFAOYSA-N
XLogP-2.16
TPSA209.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.20
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 68729461) is (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is Nc1cnnn1NC(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is WRUZSIMVZFARTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4.C3H5N5O2/c8-3-1-2(4(9)10)6-5(11)7-3;4-2-1-5-7-8(2)6-3(9)10/h1H,(H,9,10)(H2,6,7,8,11);1,6H,4H2,(H,9,10).
What are the key properties of (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 299.20 g/mol, XLogP of -2.16, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68729461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).