ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate

C17H14ClN3O2 — CID 175293401

IUPACethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1-c1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H14ClN3O2/c1-2-23-17(22)16-11-19-20-21(16)13-8-9-14(15(18)10-13)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyMPHXVXOXBFFWLH-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.76
Rot. Bonds4

About ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate

ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate (PubChem CID 175293401) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate
PubChem CID175293401
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Nameethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1-c1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H14ClN3O2/c1-2-23-17(22)16-11-19-20-21(16)13-8-9-14(15(18)10-13)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyMPHXVXOXBFFWLH-UHFFFAOYSA-N
XLogP3.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate (CID 175293401) is ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate is CCOC(=O)c1cnnn1-c1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate?
The InChIKey is MPHXVXOXBFFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-2-23-17(22)16-11-19-20-21(16)13-8-9-14(15(18)10-13)12-6-4-3-5-7-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate?
ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate has a molecular weight of 327.77 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 175293401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).