ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate

C16H20ClN3O3 — CID 169399485

IUPACethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1Cl
InChIInChI=1S/C16H20ClN3O3/c1-3-5-6-9-23-13-8-7-11(10-12(13)17)14-15(19-20-18-14)16(21)22-4-2/h7-8,10H,3-6,9H2,1-2H3,(H,18,19,20)
InChIKeyPCPBZZSTGWSSNB-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.87
Rot. Bonds8

About ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399485) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169399485
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Nameethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1Cl
InChIInChI=1S/C16H20ClN3O3/c1-3-5-6-9-23-13-8-7-11(10-12(13)17)14-15(19-20-18-14)16(21)22-4-2/h7-8,10H,3-6,9H2,1-2H3,(H,18,19,20)
InChIKeyPCPBZZSTGWSSNB-UHFFFAOYSA-N
XLogP3.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169401852
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate (CID 169399485) is ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate is CCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1Cl.
What is the InChIKey of ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is PCPBZZSTGWSSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-5-6-9-23-13-8-7-11(10-12(13)17)14-15(19-20-18-14)16(21)22-4-2/h7-8,10H,3-6,9H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 337.81 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).