3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

C11H21N5O2 — CID 102655083

IUPAC3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCCCC[C@H](N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C11H21N5O2/c12-5-2-1-3-9(13)10-14-15-11(17)16(10)8-4-6-18-7-8/h8-9H,1-7,12-13H2,(H,15,17)/t8?,9-/m0/s1
InChIKeyOCFOJRGGIIUYCS-GKAPJAKFSA-N
MW255.32 g/mol
LogP-0.34
Rot. Bonds6

About 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 102655083) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID102655083
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Name3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCCCC[C@H](N)c1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C11H21N5O2/c12-5-2-1-3-9(13)10-14-15-11(17)16(10)8-4-6-18-7-8/h8-9H,1-7,12-13H2,(H,15,17)/t8?,9-/m0/s1
InChIKeyOCFOJRGGIIUYCS-GKAPJAKFSA-N
XLogP-0.34
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 102655083) is 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is NCCCC[C@H](N)c1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is OCFOJRGGIIUYCS-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21N5O2/c12-5-2-1-3-9(13)10-14-15-11(17)16(10)8-4-6-18-7-8/h8-9H,1-7,12-13H2,(H,15,17)/t8?,9-/m0/s1.
What are the key properties of 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 255.32 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1,5-diaminopentyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).