methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate

C18H15N3O4 — CID 102197872

IUPACmethyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(C(=O)OC)cc3)nn2)cc1
InChIInChI=1S/C18H15N3O4/c1-24-17(22)13-5-3-12(4-6-13)16-11-21(20-19-16)15-9-7-14(8-10-15)18(23)25-2/h3-11H,1-2H3
InChIKeyZKKBUZYPOWALOT-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.51
Rot. Bonds4

About methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate

methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate (PubChem CID 102197872) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
PubChem CID102197872
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namemethyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(C(=O)OC)cc3)nn2)cc1
InChIInChI=1S/C18H15N3O4/c1-24-17(22)13-5-3-12(4-6-13)16-11-21(20-19-16)15-9-7-14(8-10-15)18(23)25-2/h3-11H,1-2H3
InChIKeyZKKBUZYPOWALOT-UHFFFAOYSA-N
XLogP2.51
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 175948854
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 153334855
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate
CID 101455863
4-[4-(4-ethylphenyl)triazol-1-yl]phenol
CID 122501193
methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 99587320
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate?
The IUPAC name of methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate (CID 102197872) is methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate is COC(=O)c1ccc(-c2cn(-c3ccc(C(=O)OC)cc3)nn2)cc1.
What is the InChIKey of methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate?
The InChIKey is ZKKBUZYPOWALOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-24-17(22)13-5-3-12(4-6-13)16-11-21(20-19-16)15-9-7-14(8-10-15)18(23)25-2/h3-11H,1-2H3.
What are the key properties of methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate?
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate has a molecular weight of 337.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate is sourced from PubChem (CID 102197872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).