methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate

C16H11Cl2N3O2 — CID 44571393

IUPACmethyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2N3O2/c1-23-16(22)14-15(10-2-4-11(17)5-3-10)21(20-19-14)13-8-6-12(18)7-9-13/h2-9H,1H3
InChIKeyFKSOGOPNNZGNLB-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.03
Rot. Bonds3

About methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate

methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate (PubChem CID 44571393) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate
PubChem CID44571393
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Namemethyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2N3O2/c1-23-16(22)14-15(10-2-4-11(17)5-3-10)21(20-19-14)13-8-6-12(18)7-9-13/h2-9H,1H3
InChIKeyFKSOGOPNNZGNLB-UHFFFAOYSA-N
XLogP4.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate (CID 44571393) is methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate?
The InChIKey is FKSOGOPNNZGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c1-23-16(22)14-15(10-2-4-11(17)5-3-10)21(20-19-14)13-8-6-12(18)7-9-13/h2-9H,1H3.
What are the key properties of methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate?
methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate has a molecular weight of 348.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-bis(4-chlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 44571393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).