(5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone

C20H19ClN4O3 — CID 91629894

IUPAC(5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H19ClN4O3/c1-27-19-8-7-14(21)9-18(19)20(26)24-11-16(12-24)25-10-15(22-23-25)13-28-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3
InChIKeyZVYHBUIZNBUEEA-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.22
Rot. Bonds6

About (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone (PubChem CID 91629894) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
PubChem CID91629894
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name(5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H19ClN4O3/c1-27-19-8-7-14(21)9-18(19)20(26)24-11-16(12-24)25-10-15(22-23-25)13-28-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3
InChIKeyZVYHBUIZNBUEEA-UHFFFAOYSA-N
XLogP3.22
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone (CID 91629894) is (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The InChIKey is ZVYHBUIZNBUEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-27-19-8-7-14(21)9-18(19)20(26)24-11-16(12-24)25-10-15(22-23-25)13-28-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone has a molecular weight of 398.85 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 91629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).