N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine

C13H17BrN4 — CID 107451365

IUPACN-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1cc(-n2nncc2CNC(C)C)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-9(2)15-7-12-8-16-17-18(12)11-4-5-13(14)10(3)6-11/h4-6,8-9,15H,7H2,1-3H3
InChIKeyHYKFHIKNWUNJIE-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.84
Rot. Bonds4

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

N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107451365) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107451365
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC NameN-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1cc(-n2nncc2CNC(C)C)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-9(2)15-7-12-8-16-17-18(12)11-4-5-13(14)10(3)6-11/h4-6,8-9,15H,7H2,1-3H3
InChIKeyHYKFHIKNWUNJIE-UHFFFAOYSA-N
XLogP2.84
TPSA42.74 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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine (CID 107451365) is N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine is Cc1cc(-n2nncc2CNC(C)C)ccc1Br.
What is the InChIKey of N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is HYKFHIKNWUNJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-9(2)15-7-12-8-16-17-18(12)11-4-5-13(14)10(3)6-11/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 309.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107451365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).