2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid

C9H15N5O3 — CID 62792488

IUPAC2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-2-3-4-5(8(16)17)11-7(15)6-12-9(10)14-13-6/h5H,2-4H2,1H3,(H,11,15)(H,16,17)(H3,10,12,13,14)
InChIKeySZQZESCAEIHFKF-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.24
Rot. Bonds6

About 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid

2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid (PubChem CID 62792488) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid
PubChem CID62792488
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-2-3-4-5(8(16)17)11-7(15)6-12-9(10)14-13-6/h5H,2-4H2,1H3,(H,11,15)(H,16,17)(H3,10,12,13,14)
InChIKeySZQZESCAEIHFKF-UHFFFAOYSA-N
XLogP-0.24
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid (CID 62792488) is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid is CCCCC(NC(=O)c1nc(N)n[nH]1)C(=O)O.
What is the InChIKey of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
The InChIKey is SZQZESCAEIHFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-2-3-4-5(8(16)17)11-7(15)6-12-9(10)14-13-6/h5H,2-4H2,1H3,(H,11,15)(H,16,17)(H3,10,12,13,14).
What are the key properties of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 62792488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).