3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

C9H16N4O2 — CID 81481889

IUPAC3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCCCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C9H16N4O2/c10-4-1-2-8-11-12-9(14)13(8)7-3-5-15-6-7/h7H,1-6,10H2,(H,12,14)
InChIKeyZSRWOVLXQJLANA-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.58
Rot. Bonds4

About 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 81481889) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID81481889
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCCCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C9H16N4O2/c10-4-1-2-8-11-12-9(14)13(8)7-3-5-15-6-7/h7H,1-6,10H2,(H,12,14)
InChIKeyZSRWOVLXQJLANA-UHFFFAOYSA-N
XLogP-0.58
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 81481889) is 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is NCCCc1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZSRWOVLXQJLANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-4-1-2-8-11-12-9(14)13(8)7-3-5-15-6-7/h7H,1-6,10H2,(H,12,14).
What are the key properties of 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 212.25 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81481889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).