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

C9H10N4 — CID 821219

IUPAC4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKeyZGLQVRIVLWGDNA-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.91
Rot. Bonds2

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

4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 821219) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID821219
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKeyZGLQVRIVLWGDNA-UHFFFAOYSA-N
XLogP0.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.91
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

[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 60791193
[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
CID 162357919
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168661198
4-(tetrazol-1-ylmethyl)aniline
CID 10374929
4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703875

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)aniline (CID 821219) is 4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for 4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for 4-(1,2,4-triazol-1-ylmethyl)aniline is Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is ZGLQVRIVLWGDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2.
What are the key properties of 4-(1,2,4-triazol-1-ylmethyl)aniline?
4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 174.21 g/mol, XLogP of 0.91, 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 is sourced from PubChem (CID 821219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).