3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one

C16H22N4O — CID 102655259

IUPAC3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one
SMILESNC(Cc1n[nH]c(=O)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C16H22N4O/c17-14(12-7-3-1-4-8-12)11-15-18-19-16(21)20(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11,17H2,(H,19,21)
InChIKeyGRCHJJHBCLDUCX-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.32
Rot. Bonds4

About 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one

3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one (PubChem CID 102655259) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one
PubChem CID102655259
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one
SMILESNC(Cc1n[nH]c(=O)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C16H22N4O/c17-14(12-7-3-1-4-8-12)11-15-18-19-16(21)20(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11,17H2,(H,19,21)
InChIKeyGRCHJJHBCLDUCX-UHFFFAOYSA-N
XLogP2.32
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one (CID 102655259) is 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one is NC(Cc1n[nH]c(=O)n1C1CCCCC1)c1ccccc1.
What is the InChIKey of 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one?
The InChIKey is GRCHJJHBCLDUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-14(12-7-3-1-4-8-12)11-15-18-19-16(21)20(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11,17H2,(H,19,21).
What are the key properties of 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one?
3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one has a molecular weight of 286.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-phenylethyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).