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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Related Compounds

1-(Phenylmethyl)-1H-1,2,4-triazole
CID 22458
3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
N-[4-(diethylamino)benzyl]-1-propyl-1H-tetrazol-5-amine
CID 834702
(4-Amino-benzyl)-(2H-[1,2,4]triazol-3-yl)-amine
CID 851534
(4-Dimethylamino-benzylidene)-(1,2,4)triazol-4-YL-amine
CID 5338634
1-benzyl-1H-1,2,4-triazol-5-amine
CID 286341
2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
CID 2330455
1-(4-Nitrobenzyl)-1H-1,2,4-triazole
CID 6482000
[1-(3-iodo-4-aminobenzyl)-1H-1,2,4-triazole]
CID 11120110

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).