N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine

C16H24N4 — CID 80681550

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCCc2ncn(C)n2)cc1
InChIInChI=1S/C16H24N4/c1-12(2)14-5-7-15(8-6-14)13(3)17-10-9-16-18-11-20(4)19-16/h5-8,11-13,17H,9-10H2,1-4H3
InChIKeyVPKISUQMLNNZDF-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.83
Rot. Bonds6

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine (PubChem CID 80681550) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
PubChem CID80681550
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCCc2ncn(C)n2)cc1
InChIInChI=1S/C16H24N4/c1-12(2)14-5-7-15(8-6-14)13(3)17-10-9-16-18-11-20(4)19-16/h5-8,11-13,17H,9-10H2,1-4H3
InChIKeyVPKISUQMLNNZDF-UHFFFAOYSA-N
XLogP2.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine (CID 80681550) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine is CC(C)c1ccc(C(C)NCCc2ncn(C)n2)cc1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is VPKISUQMLNNZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-12(2)14-5-7-15(8-6-14)13(3)17-10-9-16-18-11-20(4)19-16/h5-8,11-13,17H,9-10H2,1-4H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 272.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 80681550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).