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

C7H12N4O2 — CID 81488377

IUPAC3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C7H12N4O2/c8-3-6-9-10-7(12)11(6)5-1-2-13-4-5/h5H,1-4,8H2,(H,10,12)
InChIKeyURKHBAFFLVQGLO-UHFFFAOYSA-N
MW184.20 g/mol
LogP-1.01
Rot. Bonds2

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

3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 81488377) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID81488377
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C7H12N4O2/c8-3-6-9-10-7(12)11(6)5-1-2-13-4-5/h5H,1-4,8H2,(H,10,12)
InChIKeyURKHBAFFLVQGLO-UHFFFAOYSA-N
XLogP-1.01
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 81488377) is 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is URKHBAFFLVQGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c8-3-6-9-10-7(12)11(6)5-1-2-13-4-5/h5H,1-4,8H2,(H,10,12).
What are the key properties of 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 184.20 g/mol, XLogP of -1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).