[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride

C10H13ClN4O — CID 75419345

IUPAC[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C10H12N4O.ClH/c11-6-9-12-10(14-13-9)7-15-8-4-2-1-3-5-8;/h1-5H,6-7,11H2,(H,12,13,14);1H
InChIKeyHFIOJMPQBDEGHV-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.26
Rot. Bonds4

About [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride

[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 75419345) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID75419345
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C10H12N4O.ClH/c11-6-9-12-10(14-13-9)7-15-8-4-2-1-3-5-8;/h1-5H,6-7,11H2,(H,12,13,14);1H
InChIKeyHFIOJMPQBDEGHV-UHFFFAOYSA-N
XLogP1.26
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 75419345) is [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride is Cl.NCc1n[nH]c(COc2ccccc2)n1.
What is the InChIKey of [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is HFIOJMPQBDEGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O.ClH/c11-6-9-12-10(14-13-9)7-15-8-4-2-1-3-5-8;/h1-5H,6-7,11H2,(H,12,13,14);1H.
What are the key properties of [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 240.69 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 75419345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).