5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole

C16H23N3O2 — CID 164641391

IUPAC5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole
SMILESCO[C@@H](C)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-11(20-5)15-17-14(18-19-15)10-21-13-8-6-12(7-9-13)16(2,3)4/h6-9,11H,10H2,1-5H3,(H,17,18,19)/t11-/m0/s1
InChIKeyDPYINLXQOVBRKC-NSHDSACASA-N
MW289.38 g/mol
LogP3.39
Rot. Bonds5

About 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole

5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole (PubChem CID 164641391) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole
PubChem CID164641391
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole
SMILESCO[C@@H](C)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-11(20-5)15-17-14(18-19-15)10-21-13-8-6-12(7-9-13)16(2,3)4/h6-9,11H,10H2,1-5H3,(H,17,18,19)/t11-/m0/s1
InChIKeyDPYINLXQOVBRKC-NSHDSACASA-N
XLogP3.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole (CID 164641391) is 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole is CO[C@@H](C)c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole?
The InChIKey is DPYINLXQOVBRKC-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(20-5)15-17-14(18-19-15)10-21-13-8-6-12(7-9-13)16(2,3)4/h6-9,11H,10H2,1-5H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole?
5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole has a molecular weight of 289.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-3-[(1S)-1-methoxyethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 164641391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).