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

C9H16F3N5O — CID 102655211

IUPAC3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCC(N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H16F3N5O/c10-9(11,12)5-17-7(15-16-8(17)18)6(14)3-1-2-4-13/h6H,1-5,13-14H2,(H,16,18)
InChIKeyJAKBKOYBKILQAO-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.26
Rot. Bonds6

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

3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655211) has the molecular formula C9H16F3N5O and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655211
Molecular FormulaC9H16F3N5O
Molecular Weight267.25 g/mol
Exact Mass267.13
IUPAC Name3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCC(N)c1n[nH]c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H16F3N5O/c10-9(11,12)5-17-7(15-16-8(17)18)6(14)3-1-2-4-13/h6H,1-5,13-14H2,(H,16,18)
InChIKeyJAKBKOYBKILQAO-UHFFFAOYSA-N
XLogP0.26
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.26
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 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655211) is 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is NCCCCC(N)c1n[nH]c(=O)n1CC(F)(F)F.
What is the InChIKey of 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is JAKBKOYBKILQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N5O/c10-9(11,12)5-17-7(15-16-8(17)18)6(14)3-1-2-4-13/h6H,1-5,13-14H2,(H,16,18).
What are the key properties of 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 267.25 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).