tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate

C20H22N4O2 — CID 86815500

IUPACtert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2cccc(-c3ncn[nH]3)c2)cc1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)26-19(25)15-9-7-14(8-10-15)12-21-17-6-4-5-16(11-17)18-22-13-23-24-18/h4-11,13,21H,12H2,1-3H3,(H,22,23,24)
InChIKeyBYYJPNMSWJRTBF-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate

tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate (PubChem CID 86815500) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate
PubChem CID86815500
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nametert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2cccc(-c3ncn[nH]3)c2)cc1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)26-19(25)15-9-7-14(8-10-15)12-21-17-6-4-5-16(11-17)18-22-13-23-24-18/h4-11,13,21H,12H2,1-3H3,(H,22,23,24)
InChIKeyBYYJPNMSWJRTBF-UHFFFAOYSA-N
XLogP4.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate (CID 86815500) is tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNc2cccc(-c3ncn[nH]3)c2)cc1.
What is the InChIKey of tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate?
The InChIKey is BYYJPNMSWJRTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2,3)26-19(25)15-9-7-14(8-10-15)12-21-17-6-4-5-16(11-17)18-22-13-23-24-18/h4-11,13,21H,12H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate?
tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate has a molecular weight of 350.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate is sourced from PubChem (CID 86815500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).