5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C9H9BrN4 — CID 61279545

IUPAC5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccc(Br)cc2N)n[nH]1
InChIInChI=1S/C9H9BrN4/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyNWRUONNOEKMTRU-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.12
Rot. Bonds1

About 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61279545) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61279545
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccc(Br)cc2N)n[nH]1
InChIInChI=1S/C9H9BrN4/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyNWRUONNOEKMTRU-UHFFFAOYSA-N
XLogP2.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-(1H-1,2,4-triazol-3-yl)aniline
CID 62072644
2-[4-amino-5-(2-aminophenyl)-4H-1,2,4-triazol-3-yl]phenylamine
CID 3818607
5-(4-bromophenyl)-4H-1,2,4-triazol-3-amine
CID 794036
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)aniline
CID 7063998
3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 23008673
2-(3-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 39870501
3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole
CID 43166757
4-(3-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 28065267
2-(3-ethyl-1H-1,2,4-triazol-5-yl)aniline
CID 40067094
3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole
CID 43166781
2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 61277109
[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 47003290

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 61279545) is 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2ccc(Br)cc2N)n[nH]1.
What is the InChIKey of 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is NWRUONNOEKMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,11H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 253.10 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61279545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).