3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C8H16N4O — CID 137012524

IUPAC3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(CC)(CN)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H16N4O/c1-3-8(4-2,5-9)6-10-7(13)12-11-6/h3-5,9H2,1-2H3,(H2,10,11,12,13)
InChIKeyVXLIBXKXIZANKP-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.11
Rot. Bonds4

About 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137012524) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137012524
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(CC)(CN)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H16N4O/c1-3-8(4-2,5-9)6-10-7(13)12-11-6/h3-5,9H2,1-2H3,(H2,10,11,12,13)
InChIKeyVXLIBXKXIZANKP-UHFFFAOYSA-N
XLogP0.11
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-Methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 143451072
3-[3-(2-Aminoethyl)-4,4-dimethylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136011122
3-(5-Amino-3-methylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136011127
3-(5-Amino-3-ethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136093758
3-(4-Methylpiperidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136108632
3-(4-Ethylpiperidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136108639
3-(3-Ethylpiperidin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136186542
3-(3-Ethylpyrrolidin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136190974
3-(3-Propylpyrrolidin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136190975
3-[2-(Aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136226956
3-(5-Amino-3,3-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136254346
3-(1-Amino-4-methylpentan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136287932

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137012524) is 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is CCC(CC)(CN)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VXLIBXKXIZANKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-3-8(4-2,5-9)6-10-7(13)12-11-6/h3-5,9H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pentan-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137012524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).