[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride

C12H17ClN4O — CID 66769156

IUPAC[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride
SMILESCl.NCc1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C12H16N4O.ClH/c13-8-11-3-1-4-12(7-11)17-6-2-5-16-10-14-9-15-16;/h1,3-4,7,9-10H,2,5-6,8,13H2;1H
InChIKeyQCTXZNCZSCLFDL-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.63
Rot. Bonds6

About [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride

[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride (PubChem CID 66769156) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride
PubChem CID66769156
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride
SMILESCl.NCc1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C12H16N4O.ClH/c13-8-11-3-1-4-12(7-11)17-6-2-5-16-10-14-9-15-16;/h1,3-4,7,9-10H,2,5-6,8,13H2;1H
InChIKeyQCTXZNCZSCLFDL-UHFFFAOYSA-N
XLogP1.63
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.63
H-Bond Donors ≤ 51
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 [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride?
The IUPAC name of [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride (CID 66769156) is [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride?
The canonical SMILES for [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride is Cl.NCc1cccc(OCCCn2cncn2)c1.
What is the InChIKey of [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride?
The InChIKey is QCTXZNCZSCLFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.ClH/c13-8-11-3-1-4-12(7-11)17-6-2-5-16-10-14-9-15-16;/h1,3-4,7,9-10H,2,5-6,8,13H2;1H.
What are the key properties of [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride?
[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride has a molecular weight of 268.75 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 66769156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).