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

C15H22N4O — CID 97288433

IUPAC(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@@H](N)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C15H22N4O/c1-10(16)14-17-13(18-19-14)9-20-12-7-5-11(6-8-12)15(2,3)4/h5-8,10H,9,16H2,1-4H3,(H,17,18,19)/t10-/m1/s1
InChIKeyICTRETXBXYCSLL-SNVBAGLBSA-N
MW274.37 g/mol
LogP2.70
Rot. Bonds4

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

(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 97288433) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID97288433
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESC[C@@H](N)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C15H22N4O/c1-10(16)14-17-13(18-19-14)9-20-12-7-5-11(6-8-12)15(2,3)4/h5-8,10H,9,16H2,1-4H3,(H,17,18,19)/t10-/m1/s1
InChIKeyICTRETXBXYCSLL-SNVBAGLBSA-N
XLogP2.70
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 97288433) is (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is C[C@@H](N)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is ICTRETXBXYCSLL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22N4O/c1-10(16)14-17-13(18-19-14)9-20-12-7-5-11(6-8-12)15(2,3)4/h5-8,10H,9,16H2,1-4H3,(H,17,18,19)/t10-/m1/s1.
What are the key properties of (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 274.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 97288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).