(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate

C19H17N3O4 — CID 17465672

IUPAC(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C19H17N3O4/c1-25-18(23)16-8-4-15(5-9-16)11-26-19(24)17-6-2-14(3-7-17)10-22-13-20-12-21-22/h2-9,12-13H,10-11H2,1H3
InChIKeyFRPZHEQPXFTMFU-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.47
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate

(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 17465672) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID17465672
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C19H17N3O4/c1-25-18(23)16-8-4-15(5-9-16)11-26-19(24)17-6-2-14(3-7-17)10-22-13-20-12-21-22/h2-9,12-13H,10-11H2,1H3
InChIKeyFRPZHEQPXFTMFU-UHFFFAOYSA-N
XLogP2.47
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55483961
methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141816
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18161214
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46508164
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 124738524
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71900165
methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 161483536

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 17465672) is (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate is COC(=O)c1ccc(COC(=O)c2ccc(Cn3cncn3)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is FRPZHEQPXFTMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-25-18(23)16-8-4-15(5-9-16)11-26-19(24)17-6-2-14(3-7-17)10-22-13-20-12-21-22/h2-9,12-13H,10-11H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 351.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 17465672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).