5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one

C7H14N4O — CID 82841425

IUPAC5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one
SMILESCCCCn1c(N)nn(C)c1=O
InChIInChI=1S/C7H14N4O/c1-3-4-5-11-6(8)9-10(2)7(11)12/h3-5H2,1-2H3,(H2,8,9)
InChIKeyLCJQGZHFQNWVAY-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.04
Rot. Bonds3

About 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one

5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 82841425) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one
PubChem CID82841425
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one
SMILESCCCCn1c(N)nn(C)c1=O
InChIInChI=1S/C7H14N4O/c1-3-4-5-11-6(8)9-10(2)7(11)12/h3-5H2,1-2H3,(H2,8,9)
InChIKeyLCJQGZHFQNWVAY-UHFFFAOYSA-N
XLogP-0.04
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one (CID 82841425) is 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one is CCCCn1c(N)nn(C)c1=O.
What is the InChIKey of 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is LCJQGZHFQNWVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-3-4-5-11-6(8)9-10(2)7(11)12/h3-5H2,1-2H3,(H2,8,9).
What are the key properties of 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one?
5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 170.22 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-butyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 82841425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).