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

C15H19BrN4 — CID 61361577

IUPAC5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2ccc(Br)cc2N)n1C1CCCCC1
InChIInChI=1S/C15H19BrN4/c1-10-18-19-15(13-8-7-11(16)9-14(13)17)20(10)12-5-3-2-4-6-12/h7-9,12H,2-6,17H2,1H3
InChIKeyFIVMNTGOYIAVGE-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.10
Rot. Bonds2

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

5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 61361577) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID61361577
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2ccc(Br)cc2N)n1C1CCCCC1
InChIInChI=1S/C15H19BrN4/c1-10-18-19-15(13-8-7-11(16)9-14(13)17)20(10)12-5-3-2-4-6-12/h7-9,12H,2-6,17H2,1H3
InChIKeyFIVMNTGOYIAVGE-UHFFFAOYSA-N
XLogP4.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline (CID 61361577) is 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline is Cc1nnc(-c2ccc(Br)cc2N)n1C1CCCCC1.
What is the InChIKey of 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is FIVMNTGOYIAVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4/c1-10-18-19-15(13-8-7-11(16)9-14(13)17)20(10)12-5-3-2-4-6-12/h7-9,12H,2-6,17H2,1H3.
What are the key properties of 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline?
5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 335.25 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61361577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).