methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate

C18H21FN8O3 — CID 118653258

IUPACmethyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C)ccn3)nn2)nn1
InChIInChI=1S/C18H21FN8O3/c1-12-3-5-20-14(7-12)8-21-17(28)15-10-27(25-22-15)9-13(19)4-6-26-11-16(23-24-26)18(29)30-2/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3,(H,21,28)
InChIKeyVECMHSOCEZDJQM-UHFFFAOYSA-N
MW416.42 g/mol
LogP0.72
Rot. Bonds9

About methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate

methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate (PubChem CID 118653258) has the molecular formula C18H21FN8O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
PubChem CID118653258
Molecular FormulaC18H21FN8O3
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Namemethyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C)ccn3)nn2)nn1
InChIInChI=1S/C18H21FN8O3/c1-12-3-5-20-14(7-12)8-21-17(28)15-10-27(25-22-15)9-13(19)4-6-26-11-16(23-24-26)18(29)30-2/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3,(H,21,28)
InChIKeyVECMHSOCEZDJQM-UHFFFAOYSA-N
XLogP0.72
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate (CID 118653258) is methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate is COC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C)ccn3)nn2)nn1.
What is the InChIKey of methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
The InChIKey is VECMHSOCEZDJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN8O3/c1-12-3-5-20-14(7-12)8-21-17(28)15-10-27(25-22-15)9-13(19)4-6-26-11-16(23-24-26)18(29)30-2/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3,(H,21,28).
What are the key properties of methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 0.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate is sourced from PubChem (CID 118653258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).