[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate

C16H10Cl3N3O2 — CID 1475823

IUPAC[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1Cl
InChIInChI=1S/C16H10Cl3N3O2/c17-13-4-2-1-3-12(13)16(23)24-9-10-8-22(21-20-10)11-5-6-14(18)15(19)7-11/h1-8H,9H2
InChIKeySACZGJSPHVEBEJ-UHFFFAOYSA-N
MW382.63 g/mol
LogP4.58
Rot. Bonds4

About [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate

[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate (PubChem CID 1475823) has the molecular formula C16H10Cl3N3O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
PubChem CID1475823
Molecular FormulaC16H10Cl3N3O2
Molecular Weight382.63 g/mol
Exact Mass380.98
IUPAC Name[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1Cl
InChIInChI=1S/C16H10Cl3N3O2/c17-13-4-2-1-3-12(13)16(23)24-9-10-8-22(21-20-10)11-5-6-14(18)15(19)7-11/h1-8H,9H2
InChIKeySACZGJSPHVEBEJ-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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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate?
The IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate (CID 1475823) is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate?
The canonical SMILES for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate is O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1Cl.
What is the InChIKey of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate?
The InChIKey is SACZGJSPHVEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O2/c17-13-4-2-1-3-12(13)16(23)24-9-10-8-22(21-20-10)11-5-6-14(18)15(19)7-11/h1-8H,9H2.
What are the key properties of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate?
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate 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-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate is sourced from PubChem (CID 1475823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).