methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate

C13H15N3O3 — CID 58775747

IUPACmethyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate
SMILESCOC(=O)CCc1ncn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-18-11-5-3-10(4-6-11)16-9-14-12(15-16)7-8-13(17)19-2/h3-6,9H,7-8H2,1-2H3
InChIKeyHBYBFNSUYFAWOM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.38
Rot. Bonds5

About methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate

methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate (PubChem CID 58775747) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate
PubChem CID58775747
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate
SMILESCOC(=O)CCc1ncn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-18-11-5-3-10(4-6-11)16-9-14-12(15-16)7-8-13(17)19-2/h3-6,9H,7-8H2,1-2H3
InChIKeyHBYBFNSUYFAWOM-UHFFFAOYSA-N
XLogP1.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate (CID 58775747) is methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate is COC(=O)CCc1ncn(-c2ccc(OC)cc2)n1.
What is the InChIKey of methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate?
The InChIKey is HBYBFNSUYFAWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-11-5-3-10(4-6-11)16-9-14-12(15-16)7-8-13(17)19-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate?
methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate has a molecular weight of 261.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 58775747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).