N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide

C17H17N7O — CID 137367429

IUPACN-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide
SMILESC[C@@H]1[C@H](CNC(=O)c2ncn(-c3cccc(C#N)c3)n2)CCN1C#N
InChIInChI=1S/C17H17N7O/c1-12-14(5-6-23(12)10-19)9-20-17(25)16-21-11-24(22-16)15-4-2-3-13(7-15)8-18/h2-4,7,11-12,14H,5-6,9H2,1H3,(H,20,25)/t12-,14+/m1/s1
InChIKeyRRAYLIYQUZTBNG-OCCSQVGLSA-N
MW335.37 g/mol
LogP1.06
Rot. Bonds4

About N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide

N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 137367429) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID137367429
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC NameN-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide
SMILESC[C@@H]1[C@H](CNC(=O)c2ncn(-c3cccc(C#N)c3)n2)CCN1C#N
InChIInChI=1S/C17H17N7O/c1-12-14(5-6-23(12)10-19)9-20-17(25)16-21-11-24(22-16)15-4-2-3-13(7-15)8-18/h2-4,7,11-12,14H,5-6,9H2,1H3,(H,20,25)/t12-,14+/m1/s1
InChIKeyRRAYLIYQUZTBNG-OCCSQVGLSA-N
XLogP1.06
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

US11059809, Example 1
CID 137367554
N-pentan-2-yl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4835789
N-(3,5-dimethylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990151
(S)-1-((3R,4R)-1-(4-(1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
CID 44443347
(S)-1-((3R,4R)-1-(4-(3-methyl-1H-1,2,4-triazol-1-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
CID 44443350
1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281067
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 58081301
1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281072
N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide
CID 45281077
N-(2-methylpropyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2107599
N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide
CID 45281080
1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 46903467

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide (CID 137367429) is N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide is C[C@@H]1[C@H](CNC(=O)c2ncn(-c3cccc(C#N)c3)n2)CCN1C#N.
What is the InChIKey of N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RRAYLIYQUZTBNG-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H17N7O/c1-12-14(5-6-23(12)10-19)9-20-17(25)16-21-11-24(22-16)15-4-2-3-13(7-15)8-18/h2-4,7,11-12,14H,5-6,9H2,1H3,(H,20,25)/t12-,14+/m1/s1.
What are the key properties of N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide?
N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 335.37 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-cyano-2-methylpyrrolidin-3-yl]methyl]-1-(3-cyanophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137367429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).