N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine

C12H14BrCl2N5 — CID 106462739

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ncc(Cl)cc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrCl2N5/c1-3-4-16-10(11-12(13)18-19-20(11)2)9-8(15)5-7(14)6-17-9/h5-6,10,16H,3-4H2,1-2H3
InChIKeyVTUNMGAUVRMOHX-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.37
Rot. Bonds5

About N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine

N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine (PubChem CID 106462739) has the molecular formula C12H14BrCl2N5 and a molecular weight of 379.09 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine
PubChem CID106462739
Molecular FormulaC12H14BrCl2N5
Molecular Weight379.09 g/mol
Exact Mass376.98
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ncc(Cl)cc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrCl2N5/c1-3-4-16-10(11-12(13)18-19-20(11)2)9-8(15)5-7(14)6-17-9/h5-6,10,16H,3-4H2,1-2H3
InChIKeyVTUNMGAUVRMOHX-UHFFFAOYSA-N
XLogP3.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(3,5-dichloro-2-pyridinyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 79781062
N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
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)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 106465227
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
CID 106849259
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-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
CID 106462247
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 106462118
N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 106465075

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine (CID 106462739) is N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine is CCCNC(c1ncc(Cl)cc1Cl)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine?
The InChIKey is VTUNMGAUVRMOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2N5/c1-3-4-16-10(11-12(13)18-19-20(11)2)9-8(15)5-7(14)6-17-9/h5-6,10,16H,3-4H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine?
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine has a molecular weight of 379.09 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 106462739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).