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

C13H25N5O — CID 102655220

IUPAC4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCC(N)c1n[nH]c(=O)n1C1CCCCC1
InChIInChI=1S/C13H25N5O/c14-9-5-4-8-11(15)12-16-17-13(19)18(12)10-6-2-1-3-7-10/h10-11H,1-9,14-15H2,(H,17,19)
InChIKeyNZLOLEMIIQHLOX-UHFFFAOYSA-N
MW267.38 g/mol
LogP1.21
Rot. Bonds6

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

4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655220) has the molecular formula C13H25N5O and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
PubChem CID102655220
Molecular FormulaC13H25N5O
Molecular Weight267.38 g/mol
Exact Mass267.21
IUPAC Name4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCC(N)c1n[nH]c(=O)n1C1CCCCC1
InChIInChI=1S/C13H25N5O/c14-9-5-4-8-11(15)12-16-17-13(19)18(12)10-6-2-1-3-7-10/h10-11H,1-9,14-15H2,(H,17,19)
InChIKeyNZLOLEMIIQHLOX-UHFFFAOYSA-N
XLogP1.21
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one (CID 102655220) is 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one is NCCCCC(N)c1n[nH]c(=O)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NZLOLEMIIQHLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O/c14-9-5-4-8-11(15)12-16-17-13(19)18(12)10-6-2-1-3-7-10/h10-11H,1-9,14-15H2,(H,17,19).
What are the key properties of 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 267.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).