4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol

C10H19N5O — CID 102793313

IUPAC4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol
SMILESNC1CCN(c2n[nH]c(CCCCO)n2)C1
InChIInChI=1S/C10H19N5O/c11-8-4-5-15(7-8)10-12-9(13-14-10)3-1-2-6-16/h8,16H,1-7,11H2,(H,12,13,14)
InChIKeyLIYFOILWBDBHBT-UHFFFAOYSA-N
MW225.30 g/mol
LogP-0.34
Rot. Bonds5

About 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol

4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol (PubChem CID 102793313) has the molecular formula C10H19N5O and a molecular weight of 225.30 g/mol. Its IUPAC name is 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol
PubChem CID102793313
Molecular FormulaC10H19N5O
Molecular Weight225.30 g/mol
Exact Mass225.16
IUPAC Name4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol
SMILESNC1CCN(c2n[nH]c(CCCCO)n2)C1
InChIInChI=1S/C10H19N5O/c11-8-4-5-15(7-8)10-12-9(13-14-10)3-1-2-6-16/h8,16H,1-7,11H2,(H,12,13,14)
InChIKeyLIYFOILWBDBHBT-UHFFFAOYSA-N
XLogP-0.34
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
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-pentyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
CID 102793292
[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800741
[1-(5-hexyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800743
1-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793350
1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793046
[3-[3-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 102799874
4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-2-ol
CID 102799088
1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794233
1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799158
[1-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800666
2-[1-(5-amino-1H-1,2,4-triazol-3-yl)pyrrolidin-3-yl]ethanol
CID 114802720
(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797944

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol?
The IUPAC name of 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol (CID 102793313) is 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol.
What is the SMILES notation for 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol?
The canonical SMILES for 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol is NC1CCN(c2n[nH]c(CCCCO)n2)C1.
What is the InChIKey of 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol?
The InChIKey is LIYFOILWBDBHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O/c11-8-4-5-15(7-8)10-12-9(13-14-10)3-1-2-6-16/h8,16H,1-7,11H2,(H,12,13,14).
What are the key properties of 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol?
4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol has a molecular weight of 225.30 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol is sourced from PubChem (CID 102793313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).