methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate

C15H16ClN3O4 — CID 167964542

IUPACmethyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1cn(C[C@H]2COCCO2)nn1
InChIInChI=1S/C15H16ClN3O4/c1-21-15(20)14-11(3-2-4-12(14)16)13-8-19(18-17-13)7-10-9-22-5-6-23-10/h2-4,8,10H,5-7,9H2,1H3/t10-/m0/s1
InChIKeySTEPCTRXNXWEGO-JTQLQIEISA-N
MW337.76 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate

methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate (PubChem CID 167964542) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate
PubChem CID167964542
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1cn(C[C@H]2COCCO2)nn1
InChIInChI=1S/C15H16ClN3O4/c1-21-15(20)14-11(3-2-4-12(14)16)13-8-19(18-17-13)7-10-9-22-5-6-23-10/h2-4,8,10H,5-7,9H2,1H3/t10-/m0/s1
InChIKeySTEPCTRXNXWEGO-JTQLQIEISA-N
XLogP1.80
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate with MolForge

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Related Compounds

4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole
CID 72930296
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
methyl 1-[[(3R)-oxolan-3-yl]methyl]triazole-4-carboxylate
CID 129412512
6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70268887
methyl 2-chloro-6-(furan-2-yl)benzoate
CID 168524975
methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393585
14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid
CID 171830382
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70265794
5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166296610
ethane;methyl 2-chloro-6-morpholin-4-ylbenzoate
CID 144574746
methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate
CID 167943497
methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate
CID 141231934

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate?
The IUPAC name of methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate (CID 167964542) is methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate is COC(=O)c1c(Cl)cccc1-c1cn(C[C@H]2COCCO2)nn1.
What is the InChIKey of methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate?
The InChIKey is STEPCTRXNXWEGO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-21-15(20)14-11(3-2-4-12(14)16)13-8-19(18-17-13)7-10-9-22-5-6-23-10/h2-4,8,10H,5-7,9H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate?
methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate has a molecular weight of 337.76 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate is sourced from PubChem (CID 167964542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).