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

C9H18N4O — CID 102654935

IUPAC3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C9H18N4O/c1-5-6(10)7-11-12-8(14)13(7)9(2,3)4/h6H,5,10H2,1-4H3,(H,12,14)
InChIKeyJCPZRSHEXTYZTH-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.74
Rot. Bonds2

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

3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one (PubChem CID 102654935) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
PubChem CID102654935
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C9H18N4O/c1-5-6(10)7-11-12-8(14)13(7)9(2,3)4/h6H,5,10H2,1-4H3,(H,12,14)
InChIKeyJCPZRSHEXTYZTH-UHFFFAOYSA-N
XLogP0.74
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-5-(1-pyrrolidin-1-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50982700
3-(1-aminopropyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 102654945
3-[(Ditert-butylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 146586301
3-(2-aminoethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81479694
4-tert-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480092
3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480274
3-(2-aminopropan-2-yl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480288
4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 81480471
3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 81480481
3-(2-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 81480633
3-(3-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 81481246
3-(2-aminopropan-2-yl)-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 81481256

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one (CID 102654935) is 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one is CCC(N)c1n[nH]c(=O)n1C(C)(C)C.
What is the InChIKey of 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is JCPZRSHEXTYZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-5-6(10)7-11-12-8(14)13(7)9(2,3)4/h6H,5,10H2,1-4H3,(H,12,14).
What are the key properties of 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-4-tert-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).