ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate

C15H12ClN3O2 — CID 155421928

IUPACethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)14-13(17-19-18-14)11-4-3-10-8-12(16)6-5-9(10)7-11/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyZHALIOPQNMEKQP-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.45
Rot. Bonds3

About ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate

ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate (PubChem CID 155421928) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
PubChem CID155421928
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Nameethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)14-13(17-19-18-14)11-4-3-10-8-12(16)6-5-9(10)7-11/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyZHALIOPQNMEKQP-UHFFFAOYSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169401852
ethyl 5-(1-propan-2-ylindol-6-yl)-2H-triazole-4-carboxylate
CID 169400838
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate (CID 155421928) is ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate?
The InChIKey is ZHALIOPQNMEKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-2-21-15(20)14-13(17-19-18-14)11-4-3-10-8-12(16)6-5-9(10)7-11/h3-8H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate?
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 155421928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).