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

C9H10N4 — CID 6482003

IUPAC2-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccccc1Cn1cncn1
InChIInChI=1S/C9H10N4/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKeyCBGQHZNXHUCAGE-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.91
Rot. Bonds2

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

2-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 6482003) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID6482003
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name2-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccccc1Cn1cncn1
InChIInChI=1S/C9H10N4/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKeyCBGQHZNXHUCAGE-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': '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
N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
3-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 16776027
(4-Amino-benzyl)-(2H-[1,2,4]triazol-3-yl)-amine
CID 851534
2-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 2114008
2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 686452
1-benzyl-1H-1,2,4-triazol-5-amine
CID 286341
1-(4-Nitrobenzyl)-1H-1,2,4-triazole
CID 6482000
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)aniline (CID 6482003) is 2-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for 2-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for 2-(1,2,4-triazol-1-ylmethyl)aniline is Nc1ccccc1Cn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is CBGQHZNXHUCAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2.
What are the key properties of 2-(1,2,4-triazol-1-ylmethyl)aniline?
2-(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 2-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 6482003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).