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

C14H26N4O — CID 104748104

IUPAC2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCCNC(Cn1ncn(C)c1=O)C1CCCCC1
InChIInChI=1S/C14H26N4O/c1-3-9-15-13(12-7-5-4-6-8-12)10-18-14(19)17(2)11-16-18/h11-13,15H,3-10H2,1-2H3
InChIKeyULFWSQMAPAUPKI-UHFFFAOYSA-N
MW266.39 g/mol
LogP1.53
Rot. Bonds6

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

2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 104748104) has the molecular formula C14H26N4O and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID104748104
Molecular FormulaC14H26N4O
Molecular Weight266.39 g/mol
Exact Mass266.21
IUPAC Name2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCCNC(Cn1ncn(C)c1=O)C1CCCCC1
InChIInChI=1S/C14H26N4O/c1-3-9-15-13(12-7-5-4-6-8-12)10-18-14(19)17(2)11-16-18/h11-13,15H,3-10H2,1-2H3
InChIKeyULFWSQMAPAUPKI-UHFFFAOYSA-N
XLogP1.53
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 51.53
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-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 104748104) is 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one is CCCNC(Cn1ncn(C)c1=O)C1CCCCC1.
What is the InChIKey of 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ULFWSQMAPAUPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O/c1-3-9-15-13(12-7-5-4-6-8-12)10-18-14(19)17(2)11-16-18/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 266.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-2-(propylamino)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 104748104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).