N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C14H18BrClN4 — CID 104725463

IUPACN-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)c(-n2cc(CNC(C)(C)C)nn2)cc1Cl
InChIInChI=1S/C14H18BrClN4/c1-9-5-11(15)13(6-12(9)16)20-8-10(18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyOWUWVEWALUNGFE-UHFFFAOYSA-N
MW357.68 g/mol
LogP3.88
Rot. Bonds3

About N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 104725463) has the molecular formula C14H18BrClN4 and a molecular weight of 357.68 g/mol. Its IUPAC name is N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID104725463
Molecular FormulaC14H18BrClN4
Molecular Weight357.68 g/mol
Exact Mass356.04
IUPAC NameN-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)c(-n2cc(CNC(C)(C)C)nn2)cc1Cl
InChIInChI=1S/C14H18BrClN4/c1-9-5-11(15)13(6-12(9)16)20-8-10(18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyOWUWVEWALUNGFE-UHFFFAOYSA-N
XLogP3.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206890
N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206885
N-[[1-(2-bromo-6-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107617556
N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103587740
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66205851
N-[[1-(3-ethyl-1-methylpyrazol-4-yl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107465069
N-[[1-(2-bromo-5-chloro-4-methylphenyl)pyrazol-3-yl]methyl]cyclopropanamine
CID 104725455
1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
CID 81288012
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204679
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
1-[1-(2,5-dibromophenyl)triazol-4-yl]-N-methylmethanamine
CID 66204877

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 104725463) is N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1cc(Br)c(-n2cc(CNC(C)(C)C)nn2)cc1Cl.
What is the InChIKey of N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is OWUWVEWALUNGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN4/c1-9-5-11(15)13(6-12(9)16)20-8-10(18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3.
What are the key properties of N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 357.68 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104725463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).