[1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride

C9H10Cl2N4 — CID 47002608

IUPAC[1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
SMILESCl.NCc1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C9H9ClN4.ClH/c10-8-3-1-2-4-9(8)14-6-7(5-11)12-13-14;/h1-4,6H,5,11H2;1H
InChIKeyXHYAJDUBPXSFNJ-UHFFFAOYSA-N
MW245.11 g/mol
LogP1.80
Rot. Bonds2

About [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride

[1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride (PubChem CID 47002608) has the molecular formula C9H10Cl2N4 and a molecular weight of 245.11 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
PubChem CID47002608
Molecular FormulaC9H10Cl2N4
Molecular Weight245.11 g/mol
Exact Mass244.03
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
SMILESCl.NCc1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C9H9ClN4.ClH/c10-8-3-1-2-4-9(8)14-6-7(5-11)12-13-14;/h1-4,6H,5,11H2;1H
InChIKeyXHYAJDUBPXSFNJ-UHFFFAOYSA-N
XLogP1.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride (CID 47002608) is [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride is Cl.NCc1cn(-c2ccccc2Cl)nn1.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride?
The InChIKey is XHYAJDUBPXSFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4.ClH/c10-8-3-1-2-4-9(8)14-6-7(5-11)12-13-14;/h1-4,6H,5,11H2;1H.
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride?
[1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride has a molecular weight of 245.11 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 47002608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).