3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid

C7H10N4O2 — CID 105439911

IUPAC3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid
SMILESCC(C)Nc1nncc(C(=O)O)n1
InChIInChI=1S/C7H10N4O2/c1-4(2)9-7-10-5(6(12)13)3-8-11-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyVBGJSSAEYSKHMQ-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.39
Rot. Bonds3

About 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid

3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid (PubChem CID 105439911) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid
PubChem CID105439911
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid
SMILESCC(C)Nc1nncc(C(=O)O)n1
InChIInChI=1S/C7H10N4O2/c1-4(2)9-7-10-5(6(12)13)3-8-11-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyVBGJSSAEYSKHMQ-UHFFFAOYSA-N
XLogP0.39
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid?
The IUPAC name of 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid (CID 105439911) is 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid.
What is the SMILES notation for 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid?
The canonical SMILES for 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid is CC(C)Nc1nncc(C(=O)O)n1.
What is the InChIKey of 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid?
The InChIKey is VBGJSSAEYSKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-4(2)9-7-10-5(6(12)13)3-8-11-7/h3-4H,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid?
3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)-1,2,4-triazine-5-carboxylic acid is sourced from PubChem (CID 105439911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).