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

C9H15N5O3 — CID 62794044

IUPAC4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H15N5O3/c1-9(2,4-3-5(15)16)12-7(17)6-11-8(10)14-13-6/h3-4H2,1-2H3,(H,12,17)(H,15,16)(H3,10,11,13,14)
InChIKeyZTGRWLHKCZQCNQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.24
Rot. Bonds5

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

4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 62794044) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid
PubChem CID62794044
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H15N5O3/c1-9(2,4-3-5(15)16)12-7(17)6-11-8(10)14-13-6/h3-4H2,1-2H3,(H,12,17)(H,15,16)(H3,10,11,13,14)
InChIKeyZTGRWLHKCZQCNQ-UHFFFAOYSA-N
XLogP-0.24
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
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 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid (CID 62794044) is 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is ZTGRWLHKCZQCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-9(2,4-3-5(15)16)12-7(17)6-11-8(10)14-13-6/h3-4H2,1-2H3,(H,12,17)(H,15,16)(H3,10,11,13,14).
What are the key properties of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid?
4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 62794044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).