N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine

C13H15BrCl2N4 — CID 106465347

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Cl)c1)c1c(Br)nnn1C
InChIInChI=1S/C13H15BrCl2N4/c1-3-4-17-11(12-13(14)18-19-20(12)2)8-5-9(15)7-10(16)6-8/h5-7,11,17H,3-4H2,1-2H3
InChIKeyZTWYSIDQSAUEIF-UHFFFAOYSA-N
MW378.10 g/mol
LogP3.97
Rot. Bonds5

About N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine

N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine (PubChem CID 106465347) has the molecular formula C13H15BrCl2N4 and a molecular weight of 378.10 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
PubChem CID106465347
Molecular FormulaC13H15BrCl2N4
Molecular Weight378.10 g/mol
Exact Mass375.99
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Cl)c1)c1c(Br)nnn1C
InChIInChI=1S/C13H15BrCl2N4/c1-3-4-17-11(12-13(14)18-19-20(12)2)8-5-9(15)7-10(16)6-8/h5-7,11,17H,3-4H2,1-2H3
InChIKeyZTWYSIDQSAUEIF-UHFFFAOYSA-N
XLogP3.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-3,5-dimethylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106463063
N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine
CID 106462739
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
CID 106849259
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 106465227
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 106465091
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106465234
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106462224
N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106462875

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine (CID 106465347) is N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Cl)cc(Cl)c1)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is ZTWYSIDQSAUEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N4/c1-3-4-17-11(12-13(14)18-19-20(12)2)8-5-9(15)7-10(16)6-8/h5-7,11,17H,3-4H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine?
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 378.10 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 106465347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).