[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine

C12H15BrN4 — CID 112593590

IUPAC[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1cc(Br)ccc1C
InChIInChI=1S/C12H15BrN4/c1-3-17-11(7-14)15-16-12(17)10-6-9(13)5-4-8(10)2/h4-6H,3,7,14H2,1-2H3
InChIKeyJBJMDVULDPTCBL-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.49
Rot. Bonds3

About [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593590) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593590
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1cc(Br)ccc1C
InChIInChI=1S/C12H15BrN4/c1-3-17-11(7-14)15-16-12(17)10-6-9(13)5-4-8(10)2/h4-6H,3,7,14H2,1-2H3
InChIKeyJBJMDVULDPTCBL-UHFFFAOYSA-N
XLogP2.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593457
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 115944139
[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395966
[5-(2,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593466
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
[5-(2,3-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593586
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 115398129
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 82891450
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
5-(2-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597483

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 112593590) is [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1-c1cc(Br)ccc1C.
What is the InChIKey of [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JBJMDVULDPTCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-3-17-11(7-14)15-16-12(17)10-6-9(13)5-4-8(10)2/h4-6H,3,7,14H2,1-2H3.
What are the key properties of [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 295.18 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).