ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate

C14H16ClN3O3 — CID 169401523

IUPACethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCCCCl)cc1
InChIInChI=1S/C14H16ClN3O3/c1-2-20-14(19)13-12(16-18-17-13)10-4-6-11(7-5-10)21-9-3-8-15/h4-7H,2-3,8-9H2,1H3,(H,16,17,18)
InChIKeyASZXHRGDOJTBJR-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.66
Rot. Bonds7

About ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401523) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401523
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nameethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCCCCl)cc1
InChIInChI=1S/C14H16ClN3O3/c1-2-20-14(19)13-12(16-18-17-13)10-4-6-11(7-5-10)21-9-3-8-15/h4-7H,2-3,8-9H2,1H3,(H,16,17,18)
InChIKeyASZXHRGDOJTBJR-UHFFFAOYSA-N
XLogP2.66
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641
5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
CID 169402171
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400764
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate (CID 169401523) is ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCCCCl)cc1.
What is the InChIKey of ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is ASZXHRGDOJTBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-20-14(19)13-12(16-18-17-13)10-4-6-11(7-5-10)21-9-3-8-15/h4-7H,2-3,8-9H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).