5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid

C6H11N5O2 — CID 90063741

IUPAC5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid
SMILESCC(C)N(N)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H11N5O2/c1-3(2)11(7)5-4(6(12)13)8-10-9-5/h3H,7H2,1-2H3,(H,12,13)(H,8,9,10)
InChIKeyTXPDONNRJJHXMG-UHFFFAOYSA-N
MW185.19 g/mol
LogP-0.41
Rot. Bonds3

About 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid

5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid (PubChem CID 90063741) has the molecular formula C6H11N5O2 and a molecular weight of 185.19 g/mol. Its IUPAC name is 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid
PubChem CID90063741
Molecular FormulaC6H11N5O2
Molecular Weight185.19 g/mol
Exact Mass185.09
IUPAC Name5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid
SMILESCC(C)N(N)c1n[nH]nc1C(=O)O
InChIInChI=1S/C6H11N5O2/c1-3(2)11(7)5-4(6(12)13)8-10-9-5/h3H,7H2,1-2H3,(H,12,13)(H,8,9,10)
InChIKeyTXPDONNRJJHXMG-UHFFFAOYSA-N
XLogP-0.41
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid (CID 90063741) is 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid is CC(C)N(N)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid?
The InChIKey is TXPDONNRJJHXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O2/c1-3(2)11(7)5-4(6(12)13)8-10-9-5/h3H,7H2,1-2H3,(H,12,13)(H,8,9,10).
What are the key properties of 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid?
5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid has a molecular weight of 185.19 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(propan-2-yl)amino]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 90063741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).