[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate

C16H10Cl3N3O2 — CID 1475816

IUPAC[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3O2/c17-10-1-4-13(5-2-10)22-8-12(20-21-22)9-24-16(23)14-6-3-11(18)7-15(14)19/h1-8H,9H2
InChIKeyLBBCYPBBUXIPMQ-UHFFFAOYSA-N
MW382.63 g/mol
LogP4.58
Rot. Bonds4

About [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate

[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate (PubChem CID 1475816) has the molecular formula C16H10Cl3N3O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
PubChem CID1475816
Molecular FormulaC16H10Cl3N3O2
Molecular Weight382.63 g/mol
Exact Mass380.98
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3O2/c17-10-1-4-13(5-2-10)22-8-12(20-21-22)9-24-16(23)14-6-3-11(18)7-15(14)19/h1-8H,9H2
InChIKeyLBBCYPBBUXIPMQ-UHFFFAOYSA-N
XLogP4.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
CID 1475823
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate
CID 75472429
[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate
CID 71973725
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate
CID 121399275
[1-(4-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 178201309
1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167684
[5-[5-[(2,4-dichlorobenzoyl)oxymethyl]-1-phenyltriazol-4-yl]-3-phenyltriazol-4-yl]methyl 2,4-dichlorobenzoate
CID 15096182
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 2,4-dichlorobenzoate
CID 16869694
[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
CID 146036281
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole
CID 58044377

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate (CID 1475816) is [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate is O=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate?
The InChIKey is LBBCYPBBUXIPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O2/c17-10-1-4-13(5-2-10)22-8-12(20-21-22)9-24-16(23)14-6-3-11(18)7-15(14)19/h1-8H,9H2.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate?
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 382.63 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 1475816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).