1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C14H20N4 — CID 82568956

IUPAC1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C14H20N4/c1-9(15)12-16-13(18-17-12)10-5-7-11(8-6-10)14(2,3)4/h5-9H,15H2,1-4H3,(H,16,17,18)
InChIKeyOSGKVOMRMNTDFJ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.79
Rot. Bonds2

About 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 82568956) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID82568956
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCC(N)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C14H20N4/c1-9(15)12-16-13(18-17-12)10-5-7-11(8-6-10)14(2,3)4/h5-9H,15H2,1-4H3,(H,16,17,18)
InChIKeyOSGKVOMRMNTDFJ-UHFFFAOYSA-N
XLogP2.79
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 82568956) is 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is CC(N)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is OSGKVOMRMNTDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-9(15)12-16-13(18-17-12)10-5-7-11(8-6-10)14(2,3)4/h5-9H,15H2,1-4H3,(H,16,17,18).
What are the key properties of 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 244.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 82568956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).