[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine

C13H17BrN4 — CID 94944816

IUPAC[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
SMILESCC(C)Cn1nnc(CN)c1-c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-4-3-5-11(14)6-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyFZYCEGDHXNMKPA-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.82
Rot. Bonds4

About [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine

[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine (PubChem CID 94944816) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
PubChem CID94944816
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
SMILESCC(C)Cn1nnc(CN)c1-c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-4-3-5-11(14)6-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyFZYCEGDHXNMKPA-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-bromophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207882
[5-(3,4-dimethylphenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
CID 82208795
[5-(3-methoxyphenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208617
[5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
CID 94944799
3-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946315
[1-(2-methylpropyl)-5-pyridin-3-yltriazol-4-yl]methanol
CID 82208683
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]ethanol
CID 82210098
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile
CID 82206639
[5-(3-methylphenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203279

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine?
The IUPAC name of [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine (CID 94944816) is [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine is CC(C)Cn1nnc(CN)c1-c1cccc(Br)c1.
What is the InChIKey of [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine?
The InChIKey is FZYCEGDHXNMKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-4-3-5-11(14)6-10/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine?
[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine has a molecular weight of 309.21 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94944816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).