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

C9H9IN4 — CID 11120110

IUPAC2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cncn2)cc1I
InChIInChI=1S/C9H9IN4/c10-8-3-7(1-2-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2
InChIKeyMZMFYNKMWSQZGJ-UHFFFAOYSA-N
MW300.10 g/mol
LogP1.51
Rot. Bonds2

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

2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 11120110) has the molecular formula C9H9IN4 and a molecular weight of 300.10 g/mol. Its IUPAC name is 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID11120110
Molecular FormulaC9H9IN4
Molecular Weight300.10 g/mol
Exact Mass299.99
IUPAC Name2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2cncn2)cc1I
InChIInChI=1S/C9H9IN4/c10-8-3-7(1-2-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2
InChIKeyMZMFYNKMWSQZGJ-UHFFFAOYSA-N
XLogP1.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
(4-Amino-benzyl)-(2H-[1,2,4]triazol-3-yl)-amine
CID 851534
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
N-[4-(dimethylamino)benzyl]-1H-1,2,4-triazol-5-amine
CID 913757
5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 585531
2-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482003
4-(3-amino-1H-1,2,4-triazol-1-yl)benzonitrile
CID 61176978

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 11120110) is 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline is Nc1ccc(Cn2cncn2)cc1I.
What is the InChIKey of 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is MZMFYNKMWSQZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4/c10-8-3-7(1-2-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2.
What are the key properties of 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline?
2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 300.10 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 11120110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).