1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

C18H21FN8O2 — CID 118640565

IUPAC1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C18H21FN8O2/c1-20-17(28)15-11-26(24-22-15)8-7-14(19)10-27-12-16(23-25-27)18(29)21-9-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,20,28)(H,21,29)
InChIKeyNETQCHCEYGPLLQ-UHFFFAOYSA-N
MW400.42 g/mol
LogP0.59
Rot. Bonds9

About 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640565) has the molecular formula C18H21FN8O2 and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID118640565
Molecular FormulaC18H21FN8O2
Molecular Weight400.42 g/mol
Exact Mass400.18
IUPAC Name1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C18H21FN8O2/c1-20-17(28)15-11-26(24-22-15)8-7-14(19)10-27-12-16(23-25-27)18(29)21-9-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,20,28)(H,21,29)
InChIKeyNETQCHCEYGPLLQ-UHFFFAOYSA-N
XLogP0.59
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118640565) is 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccccc3)nn2)nn1.
What is the InChIKey of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is NETQCHCEYGPLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN8O2/c1-20-17(28)15-11-26(24-22-15)8-7-14(19)10-27-12-16(23-25-27)18(29)21-9-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,20,28)(H,21,29).
What are the key properties of 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).