ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate

C15H19N3O4 — CID 170994018

IUPACethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate
SMILESCCCc1c(OC)cccc1Oc1nn[nH]c1C(=O)OCC
InChIInChI=1S/C15H19N3O4/c1-4-7-10-11(20-3)8-6-9-12(10)22-14-13(16-18-17-14)15(19)21-5-2/h6,8-9H,4-5,7H2,1-3H3,(H,16,17,18)
InChIKeyXDTRSKYXXZEPTL-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.73
Rot. Bonds7

About ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate

ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate (PubChem CID 170994018) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate
PubChem CID170994018
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nameethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate
SMILESCCCc1c(OC)cccc1Oc1nn[nH]c1C(=O)OCC
InChIInChI=1S/C15H19N3O4/c1-4-7-10-11(20-3)8-6-9-12(10)22-14-13(16-18-17-14)15(19)21-5-2/h6,8-9H,4-5,7H2,1-3H3,(H,16,17,18)
InChIKeyXDTRSKYXXZEPTL-UHFFFAOYSA-N
XLogP2.73
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 2-ethoxy-3-methoxybenzoate
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ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
3-methoxy-2-propylphenol
CID 10607156
2-butyl-1,3-dimethoxybenzene
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ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
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1-(2,6-dimethoxyphenyl)pentan-3-one
CID 116811041
3-(2,6-dimethoxyphenyl)-N-ethylpropanamide
CID 100789335
ethyl 4-[3-(4-methylphenyl)cyclopentyl]oxy-1H-triazole-5-carboxylate
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3-methoxy-2-propylaniline
CID 70555018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate (CID 170994018) is ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate is CCCc1c(OC)cccc1Oc1nn[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate?
The InChIKey is XDTRSKYXXZEPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-4-7-10-11(20-3)8-6-9-12(10)22-14-13(16-18-17-14)15(19)21-5-2/h6,8-9H,4-5,7H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate?
ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-2-propylphenoxy)-1H-triazole-5-carboxylate is sourced from PubChem (CID 170994018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).