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

C9H18N4O — CID 102654940

IUPAC3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C(N)CC)n[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-3-5-6-13-8(7(10)4-2)11-12-9(13)14/h7H,3-6,10H2,1-2H3,(H,12,14)
InChIKeyOTCODHVWIWSLTF-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.78
Rot. Bonds5

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

3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 102654940) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID102654940
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C(N)CC)n[nH]c1=O
InChIInChI=1S/C9H18N4O/c1-3-5-6-13-8(7(10)4-2)11-12-9(13)14/h7H,3-6,10H2,1-2H3,(H,12,14)
InChIKeyOTCODHVWIWSLTF-UHFFFAOYSA-N
XLogP0.78
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.78
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-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one (CID 102654940) is 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c(C(N)CC)n[nH]c1=O.
What is the InChIKey of 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is OTCODHVWIWSLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-3-5-6-13-8(7(10)4-2)11-12-9(13)14/h7H,3-6,10H2,1-2H3,(H,12,14).
What are the key properties of 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one?
3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).