1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole

C15H18ClN3O2 — CID 97272412

IUPAC1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
SMILESCCOCc1nc([C@H]2CCOC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C15H18ClN3O2/c1-2-20-10-14-17-15(11-7-8-21-9-11)19(18-14)13-6-4-3-5-12(13)16/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyAFDGXJJSDLUECH-NSHDSACASA-N
MW307.78 g/mol
LogP2.96
Rot. Bonds5

About 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole

1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole (PubChem CID 97272412) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
PubChem CID97272412
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
SMILESCCOCc1nc([C@H]2CCOC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C15H18ClN3O2/c1-2-20-10-14-17-15(11-7-8-21-9-11)19(18-14)13-6-4-3-5-12(13)16/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyAFDGXJJSDLUECH-NSHDSACASA-N
XLogP2.96
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 1487021
ethyl 1-(2,4-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 3314370
ethyl 1-(2,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 5214307
1-(2-chlorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
CID 43652323
1-(2-chlorophenyl)-3-cyclopropyl-5-(methoxymethyl)-1H-1,2,4-triazole
CID 50972287
1-(4-chloro-2-methylphenyl)-3-cyclopropyl-5-(methoxymethyl)-1H-1,2,4-triazole
CID 129613095
1-(4-Chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole
CID 169041952
1-(4-fluorophenyl)-3-isobutyl-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole
CID 50981388
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)-5-[2-(tetrahydrofuran-2-yl)ethyl]-1H-1,2,4-triazole
CID 72846675
1-(3-Fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
CID 72872100
1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole
CID 95144416
1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
CID 95144417

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The IUPAC name of 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole (CID 97272412) is 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole is CCOCc1nc([C@H]2CCOC2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The InChIKey is AFDGXJJSDLUECH-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-2-20-10-14-17-15(11-7-8-21-9-11)19(18-14)13-6-4-3-5-12(13)16/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole has a molecular weight of 307.78 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole is sourced from PubChem (CID 97272412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).