[1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

C12H23N5O — CID 114018304

IUPAC[1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESCCCOCc1nc(N2CCCC(CN)C2)n[nH]1
InChIInChI=1S/C12H23N5O/c1-2-6-18-9-11-14-12(16-15-11)17-5-3-4-10(7-13)8-17/h10H,2-9,13H2,1H3,(H,14,15,16)
InChIKeyXPGBHMFGOAZWFH-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.91
Rot. Bonds6

About [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

[1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 114018304) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID114018304
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name[1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESCCCOCc1nc(N2CCCC(CN)C2)n[nH]1
InChIInChI=1S/C12H23N5O/c1-2-6-18-9-11-14-12(16-15-11)17-5-3-4-10(7-13)8-17/h10H,2-9,13H2,1H3,(H,14,15,16)
InChIKeyXPGBHMFGOAZWFH-UHFFFAOYSA-N
XLogP0.91
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799830
[3-[3-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 102799874
[1-(5-heptan-4-yl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]methanamine
CID 102799765
[1-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800042
[1-[5-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 103556069
[1-[5-(2-methylcyclopropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799843
[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799873
1-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
CID 102799675
[1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799823
[1-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800666
[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799796
3-(3-ethylpiperidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 66276249

Frequently Asked Questions

What is the IUPAC name of [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 114018304) is [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is CCCOCc1nc(N2CCCC(CN)C2)n[nH]1.
What is the InChIKey of [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is XPGBHMFGOAZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-2-6-18-9-11-14-12(16-15-11)17-5-3-4-10(7-13)8-17/h10H,2-9,13H2,1H3,(H,14,15,16).
What are the key properties of [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 253.35 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 114018304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).