[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone

C23H27N5O5 — CID 66929510

IUPAC[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)n2nc(Nc3cccc(OCCC4OCCO4)c3)nc2N)cc1
InChIInChI=1S/C23H27N5O5/c1-15(2)33-18-8-6-16(7-9-18)21(29)28-22(24)26-23(27-28)25-17-4-3-5-19(14-17)30-11-10-20-31-12-13-32-20/h3-9,14-15,20H,10-13H2,1-2H3,(H3,24,25,26,27)
InChIKeyQPWSKUAWBAVQDT-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.22
Rot. Bonds9

About [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone

[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 66929510) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID66929510
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)n2nc(Nc3cccc(OCCC4OCCO4)c3)nc2N)cc1
InChIInChI=1S/C23H27N5O5/c1-15(2)33-18-8-6-16(7-9-18)21(29)28-22(24)26-23(27-28)25-17-4-3-5-19(14-17)30-11-10-20-31-12-13-32-20/h3-9,14-15,20H,10-13H2,1-2H3,(H3,24,25,26,27)
InChIKeyQPWSKUAWBAVQDT-UHFFFAOYSA-N
XLogP3.22
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone (CID 66929510) is [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)n2nc(Nc3cccc(OCCC4OCCO4)c3)nc2N)cc1.
What is the InChIKey of [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is QPWSKUAWBAVQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-15(2)33-18-8-6-16(7-9-18)21(29)28-22(24)26-23(27-28)25-17-4-3-5-19(14-17)30-11-10-20-31-12-13-32-20/h3-9,14-15,20H,10-13H2,1-2H3,(H3,24,25,26,27).
What are the key properties of [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 453.50 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 66929510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).