dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate

C21H19FN4O5 — CID 59583408

IUPACdimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1C(=O)OC
InChIInChI=1S/C21H19FN4O5/c1-12-18(24-25-26(12)11-13-4-6-14(22)7-5-13)19(27)23-15-8-9-16(20(28)30-2)17(10-15)21(29)31-3/h4-10H,11H2,1-3H3,(H,23,27)
InChIKeyTYRYNAWWROOWSD-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.60
Rot. Bonds6

About dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate

dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate (PubChem CID 59583408) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate
PubChem CID59583408
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Namedimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1C(=O)OC
InChIInChI=1S/C21H19FN4O5/c1-12-18(24-25-26(12)11-13-4-6-14(22)7-5-13)19(27)23-15-8-9-16(20(28)30-2)17(10-15)21(29)31-3/h4-10H,11H2,1-3H3,(H,23,27)
InChIKeyTYRYNAWWROOWSD-UHFFFAOYSA-N
XLogP2.60
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate (CID 59583408) is dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate is COC(=O)c1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate?
The InChIKey is TYRYNAWWROOWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-12-18(24-25-26(12)11-13-4-6-14(22)7-5-13)19(27)23-15-8-9-16(20(28)30-2)17(10-15)21(29)31-3/h4-10H,11H2,1-3H3,(H,23,27).
What are the key properties of dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate?
dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate has a molecular weight of 426.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]benzene-1,2-dicarboxylate is sourced from PubChem (CID 59583408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).