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

C20H19Cl2N3O2 — CID 59363269

IUPACbutyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2cccc(Cl)c2)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c1-2-3-10-27-18(26)13-25-20(15-7-5-9-17(22)12-15)19(23-24-25)14-6-4-8-16(21)11-14/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyKUZDSZDLJNDGSY-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.26
Rot. Bonds7

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

butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate (PubChem CID 59363269) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate
PubChem CID59363269
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Namebutyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2cccc(Cl)c2)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c1-2-3-10-27-18(26)13-25-20(15-7-5-9-17(22)12-15)19(23-24-25)14-6-4-8-16(21)11-14/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyKUZDSZDLJNDGSY-UHFFFAOYSA-N
XLogP5.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-1-yl]acetate
CID 44571428
butyl 2-(4-acetyl-5-phenyltriazol-1-yl)acetate
CID 82202839
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
benzyl 2-(4,5-diphenyltriazol-1-yl)acetate
CID 59363132
pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
CID 59363183
[5-(3-chlorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210758
butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
CID 78791515
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587044
2-[4-(aminomethyl)-5-(3-chlorophenyl)triazol-1-yl]ethanol
CID 82210126
2-[4,5-bis(3-fluorophenyl)triazol-1-yl]-1-piperidin-1-ylethanone
CID 59363201
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate?
The IUPAC name of butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate (CID 59363269) is butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate?
The canonical SMILES for butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate is CCCCOC(=O)Cn1nnc(-c2cccc(Cl)c2)c1-c1cccc(Cl)c1.
What is the InChIKey of butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate?
The InChIKey is KUZDSZDLJNDGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-2-3-10-27-18(26)13-25-20(15-7-5-9-17(22)12-15)19(23-24-25)14-6-4-8-16(21)11-14/h4-9,11-12H,2-3,10,13H2,1H3.
What are the key properties of butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate?
butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate has a molecular weight of 404.30 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4,5-bis(3-chlorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 59363269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).