3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile

C18H16N6 — CID 130454398

IUPAC3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3cc(-c4ccccc4)ccn3)n[nH]2)C1
InChIInChI=1S/C18H16N6/c19-12-24-9-7-15(11-24)17-21-18(23-22-17)16-10-14(6-8-20-16)13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11H2,(H,21,22,23)
InChIKeyRUFAGECJBNBFJT-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.80
Rot. Bonds3

About 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile

3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454398) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130454398
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3cc(-c4ccccc4)ccn3)n[nH]2)C1
InChIInChI=1S/C18H16N6/c19-12-24-9-7-15(11-24)17-21-18(23-22-17)16-10-14(6-8-20-16)13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11H2,(H,21,22,23)
InChIKeyRUFAGECJBNBFJT-UHFFFAOYSA-N
XLogP2.80
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Topiroxostat
CID 5288320
Forasartan
CID 132706
2-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)pyridine
CID 2803172
2-(3-(2-Pyridinyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 314836
3-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918281
5-{5-phenyl-6-[4-({4-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyridin-3-yl}-1,3,4-thiadiazol-2-amine
CID 11157399
3,5-bis(2-methylpyridin-4-yl)-1H-1,2,4-triazole
CID 20309751
Pyrazole 79
CID 23647348
2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 2501092
2-(3-methyl-1H-1,2,4-triazol-5-yl)pyridine
CID 12787364
Triazole
CID 2764127
2-(2-(1-Methyl-4-phenyl-1H-imidazol-2-yl)ethyl)-6-(pyrazolidin-1-yl)pyrazine hydrochloride
CID 72706532

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (CID 130454398) is 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2nc(-c3cc(-c4ccccc4)ccn3)n[nH]2)C1.
What is the InChIKey of 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is RUFAGECJBNBFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c19-12-24-9-7-15(11-24)17-21-18(23-22-17)16-10-14(6-8-20-16)13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11H2,(H,21,22,23).
What are the key properties of 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 316.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).