3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one

C13H22N4O — CID 81479713

IUPAC3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one
SMILESNC1(c2n[nH]c(=O)n2C2CCCC2)CCCCC1
InChIInChI=1S/C13H22N4O/c14-13(8-4-1-5-9-13)11-15-16-12(18)17(11)10-6-2-3-7-10/h10H,1-9,14H2,(H,16,18)
InChIKeyNGIVIESKVVTORN-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.80
Rot. Bonds2

About 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one

3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one (PubChem CID 81479713) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one
PubChem CID81479713
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one
SMILESNC1(c2n[nH]c(=O)n2C2CCCC2)CCCCC1
InChIInChI=1S/C13H22N4O/c14-13(8-4-1-5-9-13)11-15-16-12(18)17(11)10-6-2-3-7-10/h10H,1-9,14H2,(H,16,18)
InChIKeyNGIVIESKVVTORN-UHFFFAOYSA-N
XLogP1.80
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one (CID 81479713) is 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one is NC1(c2n[nH]c(=O)n2C2CCCC2)CCCCC1.
What is the InChIKey of 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one?
The InChIKey is NGIVIESKVVTORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c14-13(8-4-1-5-9-13)11-15-16-12(18)17(11)10-6-2-3-7-10/h10H,1-9,14H2,(H,16,18).
What are the key properties of 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one?
3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one has a molecular weight of 250.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81479713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).