2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one

C13H24N4O — CID 113448512

IUPAC2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCNC(Cn1ncn(C)c1=O)C1CCCCC1
InChIInChI=1S/C13H24N4O/c1-3-14-12(11-7-5-4-6-8-11)9-17-13(18)16(2)10-15-17/h10-12,14H,3-9H2,1-2H3
InChIKeyLMFGPCVNDSILHJ-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.14
Rot. Bonds5

About 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 113448512) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID113448512
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCNC(Cn1ncn(C)c1=O)C1CCCCC1
InChIInChI=1S/C13H24N4O/c1-3-14-12(11-7-5-4-6-8-11)9-17-13(18)16(2)10-15-17/h10-12,14H,3-9H2,1-2H3
InChIKeyLMFGPCVNDSILHJ-UHFFFAOYSA-N
XLogP1.14
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 113448512) is 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one is CCNC(Cn1ncn(C)c1=O)C1CCCCC1.
What is the InChIKey of 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is LMFGPCVNDSILHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-14-12(11-7-5-4-6-8-11)9-17-13(18)16(2)10-15-17/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 252.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-2-(ethylamino)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 113448512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).