4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one

C8H16N4O — CID 81482310

IUPAC4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(CNC)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-3-4-5-12-7(6-9-2)10-11-8(12)13/h9H,3-6H2,1-2H3,(H,11,13)
InChIKeyQKRBCJUJXCGNMZ-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.09
Rot. Bonds5

About 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one

4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 81482310) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID81482310
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(CNC)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-3-4-5-12-7(6-9-2)10-11-8(12)13/h9H,3-6H2,1-2H3,(H,11,13)
InChIKeyQKRBCJUJXCGNMZ-UHFFFAOYSA-N
XLogP0.09
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 81482310) is 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CCCCn1c(CNC)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QKRBCJUJXCGNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-3-4-5-12-7(6-9-2)10-11-8(12)13/h9H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81482310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).