ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate

C14H17N3O3 — CID 83232650

IUPACethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1cccc(OC)c1
InChIInChI=1S/C14H17N3O3/c1-4-20-14(18)13-16-15-10(2)17(13)9-11-6-5-7-12(8-11)19-3/h5-8H,4,9H2,1-3H3
InChIKeyMADXWHKYZNYKDZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.82
Rot. Bonds5

About ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83232650) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83232650
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1cccc(OC)c1
InChIInChI=1S/C14H17N3O3/c1-4-20-14(18)13-16-15-10(2)17(13)9-11-6-5-7-12(8-11)19-3/h5-8H,4,9H2,1-3H3
InChIKeyMADXWHKYZNYKDZ-UHFFFAOYSA-N
XLogP1.82
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 83233129
ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 106900020
2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61028929
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
diethyl 2-[(3-methoxyphenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate
CID 138980444
3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid
CID 53213796
ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231960
ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
CID 86617376
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 68724550
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate (CID 83232650) is ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1Cc1cccc(OC)c1.
What is the InChIKey of ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is MADXWHKYZNYKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-20-14(18)13-16-15-10(2)17(13)9-11-6-5-7-12(8-11)19-3/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83232650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).