[1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride

C7H16Cl2N4O — CID 167727531

IUPAC[1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride
SMILESCl.Cl.NCCCCn1cc(CO)nn1
InChIInChI=1S/C7H14N4O.2ClH/c8-3-1-2-4-11-5-7(6-12)9-10-11;;/h5,12H,1-4,6,8H2;2*1H
InChIKeyNRJFHXNSRULXGZ-UHFFFAOYSA-N
MW243.14 g/mol
LogP0.35
Rot. Bonds5

About [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride

[1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride (PubChem CID 167727531) has the molecular formula C7H16Cl2N4O and a molecular weight of 243.14 g/mol. Its IUPAC name is [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride
PubChem CID167727531
Molecular FormulaC7H16Cl2N4O
Molecular Weight243.14 g/mol
Exact Mass242.07
IUPAC Name[1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride
SMILESCl.Cl.NCCCCn1cc(CO)nn1
InChIInChI=1S/C7H14N4O.2ClH/c8-3-1-2-4-11-5-7(6-12)9-10-11;;/h5,12H,1-4,6,8H2;2*1H
InChIKeyNRJFHXNSRULXGZ-UHFFFAOYSA-N
XLogP0.35
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 50.35
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride?
The IUPAC name of [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride (CID 167727531) is [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride.
What is the SMILES notation for [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride?
The canonical SMILES for [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride is Cl.Cl.NCCCCn1cc(CO)nn1.
What is the InChIKey of [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride?
The InChIKey is NRJFHXNSRULXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O.2ClH/c8-3-1-2-4-11-5-7(6-12)9-10-11;;/h5,12H,1-4,6,8H2;2*1H.
What are the key properties of [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride?
[1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride has a molecular weight of 243.14 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminobutyl)triazol-4-yl]methanol;dihydrochloride is sourced from PubChem (CID 167727531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).