5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one

C7H12N4O — CID 136965970

IUPAC5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C7H12N4O/c8-4-3-6-9-7(12)11(10-6)5-1-2-5/h5H,1-4,8H2,(H,9,10,12)
InChIKeyQKQALIMGDVAHQM-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.59
Rot. Bonds3

About 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one

5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one (PubChem CID 136965970) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
PubChem CID136965970
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C7H12N4O/c8-4-3-6-9-7(12)11(10-6)5-1-2-5/h5H,1-4,8H2,(H,9,10,12)
InChIKeyQKQALIMGDVAHQM-UHFFFAOYSA-N
XLogP-0.59
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136340527
2,5-diethyl-4H-1,2,4-triazol-3-one
CID 136474511
2-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-one
CID 156528431
5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one
CID 176721463
3-[2-(Cyclopropylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136041611
2-(2-aminoethyl)-5-ethyl-4H-1,2,4-triazol-3-one
CID 136313173
2-(2-aminopropyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136313174
2-(2-aminoethyl)-5-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136313182
2-(2-aminopropyl)-5-ethyl-4H-1,2,4-triazol-3-one
CID 136313188
5-ethyl-2-[2-(methylamino)ethyl]-4H-1,2,4-triazol-3-one
CID 136313189
2-(2-aminopropyl)-5-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136313203
2-(3-aminopropyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136329549

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one (CID 136965970) is 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one is NCCc1nn(C2CC2)c(=O)[nH]1.
What is the InChIKey of 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The InChIKey is QKQALIMGDVAHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c8-4-3-6-9-7(12)11(10-6)5-1-2-5/h5H,1-4,8H2,(H,9,10,12).
What are the key properties of 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one has a molecular weight of 168.20 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136965970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).