4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride

C9H11ClN4 — CID 11701279

IUPAC4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H10N4.ClH/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13;/h1-4,6-7H,5,10H2;1H
InChIKeyFEDYLAMMQSHIOY-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.33
Rot. Bonds2

About 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride

4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride (PubChem CID 11701279) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride
PubChem CID11701279
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H10N4.ClH/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13;/h1-4,6-7H,5,10H2;1H
InChIKeyFEDYLAMMQSHIOY-UHFFFAOYSA-N
XLogP1.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride?
The IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride (CID 11701279) is 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride?
The canonical SMILES for 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride is Cl.Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride?
The InChIKey is FEDYLAMMQSHIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.ClH/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13;/h1-4,6-7H,5,10H2;1H.
What are the key properties of 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride?
4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride has a molecular weight of 210.67 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 11701279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).