pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate

C21H21Cl2N3O2 — CID 59363183

IUPACpentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
SMILESCCC(CC)OC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-3-18(4-2)28-19(27)13-26-21(15-7-11-17(23)12-8-15)20(24-25-26)14-5-9-16(22)10-6-14/h5-12,18H,3-4,13H2,1-2H3
InChIKeyVDHAJRHVHYDVOM-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.65
Rot. Bonds7

About pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate

pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate (PubChem CID 59363183) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namepentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
PubChem CID59363183
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Namepentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
SMILESCCC(CC)OC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-3-18(4-2)28-19(27)13-26-21(15-7-11-17(23)12-8-15)20(24-25-26)14-5-9-16(22)10-6-14/h5-12,18H,3-4,13H2,1-2H3
InChIKeyVDHAJRHVHYDVOM-UHFFFAOYSA-N
XLogP5.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetyl]amino]-3-hexylurea
CID 59363165
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate
CID 59363269
benzyl 2-(4,5-diphenyltriazol-1-yl)acetate
CID 59363132
tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate
CID 134313439
methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103105508
2-(4,5-diphenyltriazol-1-yl)-N-methylacetamide
CID 59363214
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
2-[5-(4-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946279
butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]acetate
CID 44571428
[5-(4-chlorophenyl)-3-ethyltriazol-4-yl]methanamine
CID 105498551
bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate
CID 70604000

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
The IUPAC name of pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate (CID 59363183) is pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate.
What is the SMILES notation for pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
The canonical SMILES for pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate is CCC(CC)OC(=O)Cn1nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
The InChIKey is VDHAJRHVHYDVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-3-18(4-2)28-19(27)13-26-21(15-7-11-17(23)12-8-15)20(24-25-26)14-5-9-16(22)10-6-14/h5-12,18H,3-4,13H2,1-2H3.
What are the key properties of pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate?
pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate has a molecular weight of 418.32 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 59363183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).