ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate

C15H16ClN3O4 — CID 149212324

IUPACethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1cc(Cl)cc(OCC2CC2)c1
InChIInChI=1S/C15H16ClN3O4/c1-2-21-15(20)13-14(18-19-17-13)23-12-6-10(16)5-11(7-12)22-8-9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,17,18,19)
InChIKeyXGVBOOPLRCZQCD-UHFFFAOYSA-N
MW337.76 g/mol
LogP3.22
Rot. Bonds7

About ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate

ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate (PubChem CID 149212324) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
PubChem CID149212324
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Nameethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1cc(Cl)cc(OCC2CC2)c1
InChIInChI=1S/C15H16ClN3O4/c1-2-21-15(20)13-14(18-19-17-13)23-12-6-10(16)5-11(7-12)22-8-9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,17,18,19)
InChIKeyXGVBOOPLRCZQCD-UHFFFAOYSA-N
XLogP3.22
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-phenoxy-1H-1,2,3-triazole-4-carboxylate
CID 135604554
ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate
CID 137292644
ethyl 5-[3-(trifluoromethoxy)phenoxy]-2H-1,2,3-triazole-4-carboxylate
CID 136509816
4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid
CID 139435041
ethyl 4-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenoxy]-1H-triazole-5-carboxylate
CID 148415111
4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250170
(2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
CID 155250171
4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 155250444
4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250472
(2,2,2-trifluoroacetyl) 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylate
CID 155250475
4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250550
(2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate
CID 155250553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate (CID 149212324) is ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1Oc1cc(Cl)cc(OCC2CC2)c1.
What is the InChIKey of ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The InChIKey is XGVBOOPLRCZQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-2-21-15(20)13-14(18-19-17-13)23-12-6-10(16)5-11(7-12)22-8-9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate is sourced from PubChem (CID 149212324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).