(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine

C19H19BrN4O2 — CID 99966479

IUPAC(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
SMILESCOc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(Br)c3)nn2)cc1
InChIInChI=1S/C19H19BrN4O2/c1-25-17-7-5-16(6-8-17)24-9-10-26-19(24)18-13-23(22-21-18)12-14-3-2-4-15(20)11-14/h2-8,11,13,19H,9-10,12H2,1H3/t19-/m0/s1
InChIKeyXSPHXDKJBVUHJO-IBGZPJMESA-N
MW415.29 g/mol
LogP3.63
Rot. Bonds5

About (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine

(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine (PubChem CID 99966479) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
PubChem CID99966479
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
SMILESCOc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(Br)c3)nn2)cc1
InChIInChI=1S/C19H19BrN4O2/c1-25-17-7-5-16(6-8-17)24-9-10-26-19(24)18-13-23(22-21-18)12-14-3-2-4-15(20)11-14/h2-8,11,13,19H,9-10,12H2,1H3/t19-/m0/s1
InChIKeyXSPHXDKJBVUHJO-IBGZPJMESA-N
XLogP3.63
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
The IUPAC name of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine (CID 99966479) is (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine.
What is the SMILES notation for (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
The canonical SMILES for (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine is COc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(Br)c3)nn2)cc1.
What is the InChIKey of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
The InChIKey is XSPHXDKJBVUHJO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-25-17-7-5-16(6-8-17)24-9-10-26-19(24)18-13-23(22-21-18)12-14-3-2-4-15(20)11-14/h2-8,11,13,19H,9-10,12H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine has a molecular weight of 415.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine is sourced from PubChem (CID 99966479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).