N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline

C16H24N4 — CID 53264442

IUPACN-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline
SMILESCc1ccc(NCCc2n[nH]c(CC(C)(C)C)n2)cc1
InChIInChI=1S/C16H24N4/c1-12-5-7-13(8-6-12)17-10-9-14-18-15(20-19-14)11-16(2,3)4/h5-8,17H,9-11H2,1-4H3,(H,18,19,20)
InChIKeyPEZNPOWFEOJVGO-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.36
Rot. Bonds5

About N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline

N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline (PubChem CID 53264442) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline
PubChem CID53264442
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline
SMILESCc1ccc(NCCc2n[nH]c(CC(C)(C)C)n2)cc1
InChIInChI=1S/C16H24N4/c1-12-5-7-13(8-6-12)17-10-9-14-18-15(20-19-14)11-16(2,3)4/h5-8,17H,9-11H2,1-4H3,(H,18,19,20)
InChIKeyPEZNPOWFEOJVGO-UHFFFAOYSA-N
XLogP3.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline?
The IUPAC name of N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline (CID 53264442) is N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline?
The canonical SMILES for N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline is Cc1ccc(NCCc2n[nH]c(CC(C)(C)C)n2)cc1.
What is the InChIKey of N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline?
The InChIKey is PEZNPOWFEOJVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-12-5-7-13(8-6-12)17-10-9-14-18-15(20-19-14)11-16(2,3)4/h5-8,17H,9-11H2,1-4H3,(H,18,19,20).
What are the key properties of N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline?
N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline has a molecular weight of 272.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline is sourced from PubChem (CID 53264442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).