4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one

C6H12N4O — CID 107410197

IUPAC4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(CN)Cn1cn[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-5(2-7)3-10-4-8-9-6(10)11/h4-5H,2-3,7H2,1H3,(H,9,11)
InChIKeyWPGQLXKWJOJTPS-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.83
Rot. Bonds3

About 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one

4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410197) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one
PubChem CID107410197
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCC(CN)Cn1cn[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-5(2-7)3-10-4-8-9-6(10)11/h4-5H,2-3,7H2,1H3,(H,9,11)
InChIKeyWPGQLXKWJOJTPS-UHFFFAOYSA-N
XLogP-0.83
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one (CID 107410197) is 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one is CC(CN)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WPGQLXKWJOJTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-5(2-7)3-10-4-8-9-6(10)11/h4-5H,2-3,7H2,1H3,(H,9,11).
What are the key properties of 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one?
4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylpropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).