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

C19H17N5 — CID 130468616

IUPAC3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3ccc(-c4ccccc4)cc3)n[nH]2)C1
InChIInChI=1S/C19H17N5/c20-13-24-11-10-17(12-24)19-21-18(22-23-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-12H2,(H,21,22,23)
InChIKeyNFPLHJBCYHDWSB-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.41
Rot. Bonds3

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

3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130468616) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130468616
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3ccc(-c4ccccc4)cc3)n[nH]2)C1
InChIInChI=1S/C19H17N5/c20-13-24-11-10-17(12-24)19-21-18(22-23-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-12H2,(H,21,22,23)
InChIKeyNFPLHJBCYHDWSB-UHFFFAOYSA-N
XLogP3.41
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (CID 130468616) is 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2nc(-c3ccc(-c4ccccc4)cc3)n[nH]2)C1.
What is the InChIKey of 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is NFPLHJBCYHDWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c20-13-24-11-10-17(12-24)19-21-18(22-23-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-12H2,(H,21,22,23).
What are the key properties of 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130468616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).