3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one

C6H12N4O — CID 164656960

IUPAC3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNCc1n[nH]c(=O)n1C
InChIInChI=1S/C6H12N4O/c1-3-7-4-5-8-9-6(11)10(5)2/h7H,3-4H2,1-2H3,(H,9,11)
InChIKeyRICWJRTVVBZISL-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.78
Rot. Bonds3

About 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 164656960) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID164656960
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNCc1n[nH]c(=O)n1C
InChIInChI=1S/C6H12N4O/c1-3-7-4-5-8-9-6(11)10(5)2/h7H,3-4H2,1-2H3,(H,9,11)
InChIKeyRICWJRTVVBZISL-UHFFFAOYSA-N
XLogP-0.78
TPSA62.71 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 ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 164656960) is 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one is CCNCc1n[nH]c(=O)n1C.
What is the InChIKey of 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RICWJRTVVBZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-3-7-4-5-8-9-6(11)10(5)2/h7H,3-4H2,1-2H3,(H,9,11).
What are the key properties of 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 164656960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).