1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide

C16H15N7O — CID 139469230

IUPAC1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESN#Cc1cccc(-n2cnc(C(=O)NCC3CCN(C#N)C3)n2)c1
InChIInChI=1S/C16H15N7O/c17-7-12-2-1-3-14(6-12)23-11-20-15(21-23)16(24)19-8-13-4-5-22(9-13)10-18/h1-3,6,11,13H,4-5,8-9H2,(H,19,24)
InChIKeySBEALMGULHSFTL-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.67
Rot. Bonds4

About 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide

1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 139469230) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID139469230
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESN#Cc1cccc(-n2cnc(C(=O)NCC3CCN(C#N)C3)n2)c1
InChIInChI=1S/C16H15N7O/c17-7-12-2-1-3-14(6-12)23-11-20-15(21-23)16(24)19-8-13-4-5-22(9-13)10-18/h1-3,6,11,13H,4-5,8-9H2,(H,19,24)
InChIKeySBEALMGULHSFTL-UHFFFAOYSA-N
XLogP0.67
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.67
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

(3R)-3-[[[1-(3-cyanophenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 137367370
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 129273271
N-[(1-cyanopyrrolidin-3-yl)methyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 129246902
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 129247135
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 129246863
tert-butyl (3R)-3-[[[1-(3-cyanophenyl)triazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 153497582
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 129247026
N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 136519450
N-[(1-cyanopyrrolidin-3-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 129247222

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 139469230) is 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide is N#Cc1cccc(-n2cnc(C(=O)NCC3CCN(C#N)C3)n2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SBEALMGULHSFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c17-7-12-2-1-3-14(6-12)23-11-20-15(21-23)16(24)19-8-13-4-5-22(9-13)10-18/h1-3,6,11,13H,4-5,8-9H2,(H,19,24).
What are the key properties of 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide?
1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[(1-cyanopyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139469230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).