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

C19H20FN9O2 — CID 118640584

IUPAC1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(C#N)c3)nn2)nn1
InChIInChI=1S/C19H20FN9O2/c1-22-18(30)16-11-28(26-24-16)6-5-15(20)10-29-12-17(25-27-29)19(31)23-9-14-4-2-3-13(7-14)8-21/h2-4,7,11-12,15H,5-6,9-10H2,1H3,(H,22,30)(H,23,31)
InChIKeyCAARWEVQHLQJQT-UHFFFAOYSA-N
MW425.43 g/mol
LogP0.46
Rot. Bonds9

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

1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640584) has the molecular formula C19H20FN9O2 and a molecular weight of 425.43 g/mol. Its IUPAC name is 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID118640584
Molecular FormulaC19H20FN9O2
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Name1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(C#N)c3)nn2)nn1
InChIInChI=1S/C19H20FN9O2/c1-22-18(30)16-11-28(26-24-16)6-5-15(20)10-29-12-17(25-27-29)19(31)23-9-14-4-2-3-13(7-14)8-21/h2-4,7,11-12,15H,5-6,9-10H2,1H3,(H,22,30)(H,23,31)
InChIKeyCAARWEVQHLQJQT-UHFFFAOYSA-N
XLogP0.46
TPSA143.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 650744
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
N-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155565966
US10344025, Example 475
CID 118627178
US10344025, Example 121
CID 118640338
US10344025, Example 96
CID 118640549
US10344025, Example 119
CID 118640553
US10344025, Example 120
CID 118640554
US10344025, Example 165
CID 118640565

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118640584) is 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(C#N)c3)nn2)nn1.
What is the InChIKey of 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is CAARWEVQHLQJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN9O2/c1-22-18(30)16-11-28(26-24-16)6-5-15(20)10-29-12-17(25-27-29)19(31)23-9-14-4-2-3-13(7-14)8-21/h2-4,7,11-12,15H,5-6,9-10H2,1H3,(H,22,30)(H,23,31).
What are the key properties of 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 425.43 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-cyanophenyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).