5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide

C22H24N4O3 — CID 166296610

IUPAC5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CCC3COCCO3)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O3/c1-16-7-8-17(13-20(16)22(27)23-18-5-3-2-4-6-18)21-14-26(25-24-21)10-9-19-15-28-11-12-29-19/h2-8,13-14,19H,9-12,15H2,1H3,(H,23,27)
InChIKeyGJNUOJPNUAGYCC-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.31
Rot. Bonds6

About 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide

5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide (PubChem CID 166296610) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
PubChem CID166296610
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CCC3COCCO3)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O3/c1-16-7-8-17(13-20(16)22(27)23-18-5-3-2-4-6-18)21-14-26(25-24-21)10-9-19-15-28-11-12-29-19/h2-8,13-14,19H,9-12,15H2,1H3,(H,23,27)
InChIKeyGJNUOJPNUAGYCC-UHFFFAOYSA-N
XLogP3.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The IUPAC name of 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide (CID 166296610) is 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide.
What is the SMILES notation for 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The canonical SMILES for 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide is Cc1ccc(-c2cn(CCC3COCCO3)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The InChIKey is GJNUOJPNUAGYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16-7-8-17(13-20(16)22(27)23-18-5-3-2-4-6-18)21-14-26(25-24-21)10-9-19-15-28-11-12-29-19/h2-8,13-14,19H,9-12,15H2,1H3,(H,23,27).
What are the key properties of 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide has a molecular weight of 392.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 166296610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).