4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid

C10H14N6O2 — CID 136991870

IUPAC4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid
SMILESCCNc1nnc(-c2nc[nH]c2C(=O)O)n1CC
InChIInChI=1S/C10H14N6O2/c1-3-11-10-15-14-8(16(10)4-2)6-7(9(17)18)13-5-12-6/h5H,3-4H2,1-2H3,(H,11,15)(H,12,13)(H,17,18)
InChIKeyVGTAWWRKJXACNG-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.82
Rot. Bonds5

About 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid

4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid (PubChem CID 136991870) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid
PubChem CID136991870
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid
SMILESCCNc1nnc(-c2nc[nH]c2C(=O)O)n1CC
InChIInChI=1S/C10H14N6O2/c1-3-11-10-15-14-8(16(10)4-2)6-7(9(17)18)13-5-12-6/h5H,3-4H2,1-2H3,(H,11,15)(H,12,13)(H,17,18)
InChIKeyVGTAWWRKJXACNG-UHFFFAOYSA-N
XLogP0.82
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid (CID 136991870) is 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid is CCNc1nnc(-c2nc[nH]c2C(=O)O)n1CC.
What is the InChIKey of 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid?
The InChIKey is VGTAWWRKJXACNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-3-11-10-15-14-8(16(10)4-2)6-7(9(17)18)13-5-12-6/h5H,3-4H2,1-2H3,(H,11,15)(H,12,13)(H,17,18).
What are the key properties of 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid?
4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 136991870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).