2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one

C7H14N4O — CID 82841428

IUPAC2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(NC)nn(C)c1=O
InChIInChI=1S/C7H14N4O/c1-4-5-11-6(8-2)9-10(3)7(11)12/h4-5H2,1-3H3,(H,8,9)
InChIKeyWMKKMNWDXIMAKL-UHFFFAOYSA-N
MW170.22 g/mol
LogP0.03
Rot. Bonds3

About 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one

2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one (PubChem CID 82841428) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one
PubChem CID82841428
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(NC)nn(C)c1=O
InChIInChI=1S/C7H14N4O/c1-4-5-11-6(8-2)9-10(3)7(11)12/h4-5H2,1-3H3,(H,8,9)
InChIKeyWMKKMNWDXIMAKL-UHFFFAOYSA-N
XLogP0.03
TPSA51.85 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 ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one (CID 82841428) is 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one is CCCn1c(NC)nn(C)c1=O.
What is the InChIKey of 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one?
The InChIKey is WMKKMNWDXIMAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-4-5-11-6(8-2)9-10(3)7(11)12/h4-5H2,1-3H3,(H,8,9).
What are the key properties of 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one?
2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one has a molecular weight of 170.22 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(methylamino)-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 82841428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).