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

C8H14N4O — CID 136966007

IUPAC5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
SMILESNCCCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C8H14N4O/c9-5-1-2-7-10-8(13)12(11-7)6-3-4-6/h6H,1-5,9H2,(H,10,11,13)
InChIKeyOXNPNXAQFBZVKN-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.20
Rot. Bonds4

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

5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one (PubChem CID 136966007) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
PubChem CID136966007
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
SMILESNCCCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C8H14N4O/c9-5-1-2-7-10-8(13)12(11-7)6-3-4-6/h6H,1-5,9H2,(H,10,11,13)
InChIKeyOXNPNXAQFBZVKN-UHFFFAOYSA-N
XLogP-0.20
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-di(propan-2-yl)-4H-1,2,4-triazol-3-one
CID 135973345
5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 153120403
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
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
2-(2-aminopropyl)-5-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136313203
5-cyclopropyl-2-[2-(methylamino)ethyl]-4H-1,2,4-triazol-3-one
CID 136313204
2-(2-aminopropyl)-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136313214
5-methyl-2-[2-(methylamino)propyl]-4H-1,2,4-triazol-3-one
CID 136329550
5-(aminomethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136965952

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one (CID 136966007) is 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one is NCCCc1nn(C2CC2)c(=O)[nH]1.
What is the InChIKey of 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The InChIKey is OXNPNXAQFBZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c9-5-1-2-7-10-8(13)12(11-7)6-3-4-6/h6H,1-5,9H2,(H,10,11,13).
What are the key properties of 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one?
5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one has a molecular weight of 182.23 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136966007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).