N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C13H17ClN4 — CID 66205851

IUPACN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H17ClN4/c1-13(2,3)15-8-11-9-18(17-16-11)12-6-4-10(14)5-7-12/h4-7,9,15H,8H2,1-3H3
InChIKeyBTZZTKIERUSEDL-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.81
Rot. Bonds3

About N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66205851) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66205851
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC NameN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H17ClN4/c1-13(2,3)15-8-11-9-18(17-16-11)12-6-4-10(14)5-7-12/h4-7,9,15H,8H2,1-3H3
InChIKeyBTZZTKIERUSEDL-UHFFFAOYSA-N
XLogP2.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66205851) is N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is BTZZTKIERUSEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-13(2,3)15-8-11-9-18(17-16-11)12-6-4-10(14)5-7-12/h4-7,9,15H,8H2,1-3H3.
What are the key properties of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 264.76 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66205851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).