N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H16Cl2N4 — CID 66205876

IUPACN-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-11-8-19(18-17-11)13-5-10(14)3-4-12(13)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyOFVHTJSGSDOULL-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.32
Rot. Bonds5

About N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66205876) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66205876
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC NameN-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-11-8-19(18-17-11)13-5-10(14)3-4-12(13)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyOFVHTJSGSDOULL-UHFFFAOYSA-N
XLogP3.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66205876) is N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(-c2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is OFVHTJSGSDOULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-11-8-19(18-17-11)13-5-10(14)3-4-12(13)15/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 299.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66205876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).