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

C17H17N7O — CID 137367433

IUPAC1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide
SMILESCN(C[C@H]1CCN(C#N)C1)C(=O)c1ncn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C17H17N7O/c1-22(9-14-5-6-23(10-14)11-19)17(25)16-20-12-24(21-16)15-4-2-3-13(7-15)8-18/h2-4,7,12,14H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyMELWQUWUNXVNKF-CQSZACIVSA-N
MW335.37 g/mol
LogP1.01
Rot. Bonds4

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

1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 137367433) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide
PubChem CID137367433
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide
SMILESCN(C[C@H]1CCN(C#N)C1)C(=O)c1ncn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C17H17N7O/c1-22(9-14-5-6-23(10-14)11-19)17(25)16-20-12-24(21-16)15-4-2-3-13(7-15)8-18/h2-4,7,12,14H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyMELWQUWUNXVNKF-CQSZACIVSA-N
XLogP1.01
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide (CID 137367433) is 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide is CN(C[C@H]1CCN(C#N)C1)C(=O)c1ncn(-c2cccc(C#N)c2)n1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is MELWQUWUNXVNKF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N7O/c1-22(9-14-5-6-23(10-14)11-19)17(25)16-20-12-24(21-16)15-4-2-3-13(7-15)8-18/h2-4,7,12,14H,5-6,9-10H2,1H3/t14-/m1/s1.
What are the key properties of 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide?
1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 335.37 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[[(3S)-1-cyanopyrrolidin-3-yl]methyl]-N-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137367433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).