N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine

C12H15BrN4 — CID 114062881

IUPACN-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C12H15BrN4/c1-2-5-14-7-10-3-4-12(11(13)6-10)17-9-15-8-16-17/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyGZCCPVYOSZUGAD-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.53
Rot. Bonds5

About N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine

N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114062881) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114062881
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC NameN-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-n2cncn2)c(Br)c1
InChIInChI=1S/C12H15BrN4/c1-2-5-14-7-10-3-4-12(11(13)6-10)17-9-15-8-16-17/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyGZCCPVYOSZUGAD-UHFFFAOYSA-N
XLogP2.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
CID 117451108
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 63943267
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
1-[3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]propyl]piperidin-4-ol
CID 111466454
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 43275370
N-[[4,6-dimethyl-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62294676
3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol
CID 111470752
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine (CID 114062881) is N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(-n2cncn2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is GZCCPVYOSZUGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-2-5-14-7-10-3-4-12(11(13)6-10)17-9-15-8-16-17/h3-4,6,8-9,14H,2,5,7H2,1H3.
What are the key properties of N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 295.18 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114062881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).