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

C17H18N4 — CID 44517289

IUPAC2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1
InChIInChI=1S/C17H18N4/c1-17(2,3)13-9-7-12(8-10-13)15-19-16(21-20-15)14-6-4-5-11-18-14/h4-11H,1-3H3,(H,19,20,21)
InChIKeyBECRSBXBOLDKBW-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.83
Rot. Bonds2

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

2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 44517289) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID44517289
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1
InChIInChI=1S/C17H18N4/c1-17(2,3)13-9-7-12(8-10-13)15-19-16(21-20-15)14-6-4-5-11-18-14/h4-11H,1-3H3,(H,19,20,21)
InChIKeyBECRSBXBOLDKBW-UHFFFAOYSA-N
XLogP3.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine (CID 44517289) is 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine is CC(C)(C)c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is BECRSBXBOLDKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-17(2,3)13-9-7-12(8-10-13)15-19-16(21-20-15)14-6-4-5-11-18-14/h4-11H,1-3H3,(H,19,20,21).
What are the key properties of 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine?
2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 278.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 44517289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).