[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone

C23H20N4O2S — CID 91629913

IUPAC[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C23H20N4O2S/c28-23(18-10-8-17(9-11-18)22-7-4-12-30-22)26-14-20(15-26)27-13-19(24-25-27)16-29-21-5-2-1-3-6-21/h1-13,20H,14-16H2
InChIKeyNSTBCHIBUSRETL-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.28
Rot. Bonds6

About [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone

[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 91629913) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID91629913
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C23H20N4O2S/c28-23(18-10-8-17(9-11-18)22-7-4-12-30-22)26-14-20(15-26)27-13-19(24-25-27)16-29-21-5-2-1-3-6-21/h1-13,20H,14-16H2
InChIKeyNSTBCHIBUSRETL-UHFFFAOYSA-N
XLogP4.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone (CID 91629913) is [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone is O=C(c1ccc(-c2cccs2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is NSTBCHIBUSRETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-23(18-10-8-17(9-11-18)22-7-4-12-30-22)26-14-20(15-26)27-13-19(24-25-27)16-29-21-5-2-1-3-6-21/h1-13,20H,14-16H2.
What are the key properties of [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 416.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 91629913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).