N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide

C17H17N5O2 — CID 162653608

IUPACN-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCCOc1ccc(Nc2nc(NC(=O)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H17N5O2/c1-2-24-14-10-8-13(9-11-14)18-16-20-17(22-21-16)19-15(23)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyHPQVPAPOFNYTQJ-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.20
Rot. Bonds6

About N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide

N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 162653608) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID162653608
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCCOc1ccc(Nc2nc(NC(=O)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H17N5O2/c1-2-24-14-10-8-13(9-11-14)18-16-20-17(22-21-16)19-15(23)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyHPQVPAPOFNYTQJ-UHFFFAOYSA-N
XLogP3.20
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide (CID 162653608) is N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide is CCOc1ccc(Nc2nc(NC(=O)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is HPQVPAPOFNYTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-24-14-10-8-13(9-11-14)18-16-20-17(22-21-16)19-15(23)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide?
N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 323.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 162653608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).