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

C8H16N4O — CID 102654947

IUPAC3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(N)CC)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-3-5-12-7(6(9)4-2)10-11-8(12)13/h6H,3-5,9H2,1-2H3,(H,11,13)
InChIKeyPDCCAIGKXXLJCM-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.39
Rot. Bonds4

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

3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 102654947) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID102654947
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(N)CC)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-3-5-12-7(6(9)4-2)10-11-8(12)13/h6H,3-5,9H2,1-2H3,(H,11,13)
InChIKeyPDCCAIGKXXLJCM-UHFFFAOYSA-N
XLogP0.39
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminoethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553705
3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553745
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 164637395
1,4-Bis(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butane
CID 86184126
1,2-Bis[5-oxo-3-(n-propyl)-4,5-dihydro-3H-1,2,4-triazol-4-yl]ethane dihydrate
CID 139068145
3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81488666
3-(1-aminopropyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102654950
3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655003
3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655033
3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655096
3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655211
3-(1-aminoethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013733

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 102654947) is 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(C(N)CC)n[nH]c1=O.
What is the InChIKey of 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is PDCCAIGKXXLJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-3-5-12-7(6(9)4-2)10-11-8(12)13/h6H,3-5,9H2,1-2H3,(H,11,13).
What are the key properties of 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).